Acetic Acid → 3-[[4-Fluoro-3-[3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methyl-methylcarbamoyl]benzoic acid

HRID 171329Notes

Reaction equation

HRID 171329 reaction equation
[C:47]([OH:48])(=[O:49])[CH3:50].[CH3:51][OH:52].[F:1][c:2]1[c:3](-[c:23]2[cH:24][c:25]([CH2:29][N:30]3[CH2:31][CH:32]([CH3:43])[N:33]([C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[CH2:34][CH2:35]3)[cH:26][cH:27][cH:28]2)[cH:4][c:5]([CH2:8][N:9]([C:10](=[O:11])[c:12]2[cH:13][c:14]([C:18](=[O:19])[O:20][CH3:21])[cH:15][cH:16][cH:17]2)[CH3:22])[cH:6][cH:7]1.[Li+:45].[OH-:44].[OH2:46].[OH2:53]>>[F:1][c:2]1[c:3](-[c:23]2[cH:24][c:25]([CH2:29][N:30]3[CH2:31][CH:32]([CH3:43])[N:33]([C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[CH2:34][CH2:35]3)[cH:26][cH:27][cH:28]2)[cH:4][c:5]([CH2:8][N:9]([C:10](=[O:11])[c:12]2[cH:13][c:14]([C:18](=[O:19])[OH:20])[cH:15][cH:16][cH:17]2)[CH3:22])[cH:6][cH:7]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 887MethanolHCID 961HydroxideHCID 962Water2×HCID 28486Lithium ionHCID 178497869HCID 178497869, compound

Product 1

HCID 709897913-[[4-Fluoro-3-[3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methyl-methylcarbamoyl]benzoic acid

Sources & evidence

ORD record
ord-8383ab8021854cc38beebb8547c63ba3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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