Isopropanol → HCID 178453316, compound

HRID 2320547Notes

Reaction equation

HRID 2320547 reaction equation
[CH:55]([OH:56])([CH3:57])[CH3:58].[F:1][c:2]1[cH:3][c:4]([CH2:9][CH:10]([CH:11]2[O:12][CH2:13]2)[NH:14][C:15]([O:16][C:17]([CH3:18])([CH3:19])[CH3:20])=[O:21])[cH:5][c:6]([F:8])[cH:7]1.[F:31][c:32]1[cH:33][c:34]([CH2:35][CH:36]([NH:37][C:38](=[O:39])[O:40][CH2:41][c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[CH:48]2[CH2:49][O:50]2)[cH:51][c:52]([F:53])[cH:54]1.[I:22][c:23]1[cH:24][c:25]([CH2:26][NH2:27])[cH:28][cH:29][cH:30]1>>[F:1][c:2]1[cH:3][c:4]([CH2:9][CH:10]([CH:11]([OH:12])[CH2:13][NH:27][CH2:26][c:25]2[cH:24][c:23]([I:22])[cH:30][cH:29][cH:28]2)[NH:14][C:15]([O:16][C:17]([CH3:18])([CH3:19])[CH3:20])=[O:21])[cH:5][c:6]([F:8])[cH:7]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 970123-IodobenzylamineHCID 20726936Carbamic acid, [(1S)-2-(3,5-difluorophenyl)-1-(2R)-oxiranylethyl]-,1,1-dimethylethyl esterHCID 72432655benzyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate

Product 1

HCID 178453316HCID 178453316, compound

Sources & evidence

ORD record
ord-5d552a4295bd45a79c27485d1c088274
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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