Toluene → 3-(2-Chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl 4-(4-trifluoromethoxyphenyl)piperazine-1-carboxylate

HRID 686114Notes

Reaction equation

HRID 686114 reaction equation
[CH3:45][N:46]([CH3:47])[c:48]1[cH:49][cH:50][n:51][cH:52][cH:53]1.[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[CH:21]([N:22]([CH2:23][CH3:24])[CH:25]([CH3:26])[CH3:27])([CH3:28])[CH3:29].[Cl:30][c:31]1[n:32]([CH2:39][C:40]([CH2:41][OH:42])([CH3:43])[OH:44])[cH:33][c:34]([N+:36](=[O:37])[O-:38])[n:35]1.[F:1][C:2]([O:3][c:4]1[cH:5][cH:6][c:7]([N:10]2[CH2:11][CH2:12][N:13]([C:16](=[O:17])[Cl:18])[CH2:14][CH2:15]2)[cH:8][cH:9]1)([F:19])[F:20]>>[F:1][C:2]([O:3][c:4]1[cH:5][cH:6][c:7]([N:10]2[CH2:11][CH2:12][N:13]([C:16](=[O:17])[O:42][CH2:41][C:40]([CH2:39][n:32]3[c:31]([Cl:30])[n:35][c:34]([N+:36](=[O:37])[O-:38])[cH:33]3)([CH3:43])[OH:44])[CH2:14][CH2:15]2)[cH:8][cH:9]1)([F:19])[F:20]

Participants

7

Reactant 6

HCID 1140TolueneHCID 8857Ethyl AcetateHCID 142844-(Dimethylamino)pyridineHCID 81531DiisopropylethylamineHCID 23081081(2R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-methyl-1,2-propanediolHCID 230812344-(4-Trifluoromethoxyphenyl)piperazine-1-carbonylchloride

Product 1

HCID 694795383-(2-Chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl 4-(4-trifluoromethoxyphenyl)piperazine-1-carboxylate

Sources & evidence

ORD record
ord-9f905f3431134a08b84bb0377dabe1cc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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