Acetic Acid → 7-{2-[(4-Cyano-benzenesulfonyl)-methyl-amino]-ethyl}-9-oxa-3,7-diaza-bicyclo[3.3.1]nonane-3-carboxylic acid tert-butyl ester

HRID 179228Notes

Reaction equation

HRID 179228 reaction equation
[C:17]([CH3:18])([CH3:19])([CH3:20])[O:21][C:22](=[O:23])[N:24]1[CH2:25][CH:26]2[CH2:27][NH:28][CH2:29][CH:30]([CH2:31]1)[O:32]2.[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([S:9](=[O:10])(=[O:11])[N:12]([CH2:13][CH:14]=[O:15])[CH3:16])[cH:7][cH:8]1.[C:37]([BH3-:38])#[N:39].[CH3:33][C:34](=[O:35])[OH:36].[Cl:41][CH2:42][Cl:43].[Na+:40]>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([S:9](=[O:10])(=[O:11])[N:12]([CH2:13][CH2:14][N:28]2[CH2:27][CH:26]3[CH2:25][N:24]([C:22]([O:21][C:17]([CH3:18])([CH3:19])[CH3:20])=[O:23])[CH2:31][CH:30]([CH2:29]2)[O:32]3)[CH3:16])[cH:7][cH:8]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 923Sodium ionHCID 6344DichloromethaneHCID 498716Cyano-borohydrideHCID 185404123-Boc-9-oxa-3,7-diazabicyclo[3.3.1]nonaneHCID 866259934-Cyano-N-methyl-N-(2-oxo-ethyl)-benzenesulfonamide

Product 1

HCID 685191317-{2-[(4-Cyano-benzenesulfonyl)-methyl-amino]-ethyl}-9-oxa-3,7-diaza-bicyclo[3.3.1]nonane-3-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-592f772c7e3545f7b6b3c5e02c0f8fe1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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