![molecular formula C19H20FNO3 B3026791 (3R,4S)-3-[(2H-1,3-BENZODIOXOL-5-YLOXY)METHYL]-4-(4-FLUOROPHENYL)PIPERIDINE CAS No. 112058-85-2](/img/structure/B3026791.png)
(3R,4S)-3-[(2H-1,3-BENZODIOXOL-5-YLOXY)METHYL]-4-(4-FLUOROPHENYL)PIPERIDINE
Numéro de catalogue B3026791
Poids moléculaire: 329.4 g/mol
Clé InChI: AHOUBRCZNHFOSL-RHSMWYFYSA-N
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
Procedure details
Name
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[Al+3:2].[F:7][c:8]1[cH:9][cH:10][c:11]([CH:14]2[CH:15]([CH2:21][O:22][c:23]3[cH:24][c:25]4[c:26]([cH:27][cH:28]3)[O:29][CH2:30][O:31]4)[CH2:16][NH:17][C:18](=[O:20])[CH2:19]2)[cH:12][cH:13]1.[H-:1].[H-:4].[H-:5].[H-:6].[Li+:3].[O:32]1[CH2:33][CH2:34][CH2:35][CH2:36]1>>[F:7][c:8]1[cH:9][cH:10][c:11]([CH:14]2[CH:15]([CH2:21][O:22][c:23]3[cH:24][c:25]4[c:26]([cH:27][cH:28]3)[O:29][CH2:30][O:31]4)[CH2:16][NH:17][CH2:18][CH2:19]2)[cH:12][cH:13]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Al+3]
|
|
Name
|
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Li+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
C1CCOC1
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
Procedure details
Name
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[Al+3:2].[F:7][c:8]1[cH:9][cH:10][c:11]([CH:14]2[CH:15]([CH2:21][O:22][c:23]3[cH:24][c:25]4[c:26]([cH:27][cH:28]3)[O:29][CH2:30][O:31]4)[CH2:16][NH:17][C:18](=[O:20])[CH2:19]2)[cH:12][cH:13]1.[H-:1].[H-:4].[H-:5].[H-:6].[Li+:3].[O:32]1[CH2:33][CH2:34][CH2:35][CH2:36]1>>[F:7][c:8]1[cH:9][cH:10][c:11]([CH:14]2[CH:15]([CH2:21][O:22][c:23]3[cH:24][c:25]4[c:26]([cH:27][cH:28]3)[O:29][CH2:30][O:31]4)[CH2:16][NH:17][CH2:18][CH2:19]2)[cH:12][cH:13]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Al+3]
|
|
Name
|
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Li+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
C1CCOC1
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
Procedure details
Name
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[Al+3:2].[F:7][c:8]1[cH:9][cH:10][c:11]([CH:14]2[CH:15]([CH2:21][O:22][c:23]3[cH:24][c:25]4[c:26]([cH:27][cH:28]3)[O:29][CH2:30][O:31]4)[CH2:16][NH:17][C:18](=[O:20])[CH2:19]2)[cH:12][cH:13]1.[H-:1].[H-:4].[H-:5].[H-:6].[Li+:3].[O:32]1[CH2:33][CH2:34][CH2:35][CH2:36]1>>[F:7][c:8]1[cH:9][cH:10][c:11]([CH:14]2[CH:15]([CH2:21][O:22][c:23]3[cH:24][c:25]4[c:26]([cH:27][cH:28]3)[O:29][CH2:30][O:31]4)[CH2:16][NH:17][CH2:18][CH2:19]2)[cH:12][cH:13]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Al+3]
|
|
Name
|
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C1CC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)CN1
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Li+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
C1CCOC1
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
