Bicarbonate Ion → tert-Butyl 4-(2-chloro-5-methylphenylcarbamoyl)-3-[4-cyclopropyl-5-(3-isobutylcyclobutyl)isoxazol-3-yl]butanoate

HRID 1575852Notes

Reaction equation

HRID 1575852 reaction equation
[C:50](=[O:51])([OH:52])[O-:53].[CH:1]1([c:4]2[c:5]([CH:17]([CH2:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][C:27](=[O:28])[O-:29])[n:6][o:7][c:8]2[CH:9]2[CH2:10][CH:11]([CH2:13][CH:14]([CH3:15])[CH3:16])[CH2:12]2)[CH2:2][CH2:3]1.[Cl:30][c:31]1[c:32]([NH2:38])[cH:33][c:34]([CH3:37])[cH:35][cH:36]1.[Na+:54].[O:55]=[CH:56][N:57]([CH3:58])[CH3:59].[OH2:49].[OH:39][n:40]1[c:41]2[c:42]([cH:43][cH:44][cH:45][cH:46]2)[n:47][n:48]1>>[CH:1]1([c:4]2[c:5]([CH:17]([CH2:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][C:27](=[O:29])[NH:38][c:32]3[c:31]([Cl:30])[cH:36][cH:35][c:34]([CH3:37])[cH:33]3)[n:6][o:7][c:8]2[CH:9]2[CH2:10][CH:11]([CH2:13][CH:14]([CH3:15])[CH3:16])[CH2:12]2)[CH2:2][CH2:3]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 667702-Chloro-5-methylanilineHCID 757711-HydroxybenzotriazoleHCID 86675036Mono-tert-butyl 3-[4-cyclopropyl-5-(3-isobutylcyclobutyl)isoxazol-3-yl]glutarate

Product 1

HCID 71135567tert-Butyl 4-(2-chloro-5-methylphenylcarbamoyl)-3-[4-cyclopropyl-5-(3-isobutylcyclobutyl)isoxazol-3-yl]butanoate

Sources & evidence

ORD record
ord-9589ef7e50b64f36b2d94ce4b892e420
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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