Sodium ion → tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

HRID 182560Notes

Reaction equation

HRID 182560 reaction equation
[C:8]([CH3:9])([CH3:10])([CH3:11])[O:12][C:13](=[O:14])[NH:15][c:16]1[c:17]([C:18](=[O:19])[OH:20])[cH:21][c:22]([C:25]([F:26])([F:27])[F:28])[cH:23][cH:24]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:29][CH2:30][N:31]=[C:32]=[N:33][CH2:34][CH2:35][CH2:36][N:37]([CH3:38])[CH3:39].[Cl:50][c:51]1[cH:52][cH:53][c:54]([CH2:55][N:56]2[CH2:57][CH:58]([NH:61][C:62]([CH2:63][NH2:64])=[O:65])[CH2:59][CH2:60]2)[cH:66][cH:67]1.[Cl:70][CH2:71][Cl:72].[Na+:69].[OH-:68].[OH:40][n:41]1[c:42]2[c:43]([cH:44][cH:45][cH:46][cH:47]2)[n:48][n:49]1>>[C:8]([CH3:9])([CH3:10])([CH3:11])[O:12][C:13](=[O:14])[NH:15][c:16]1[c:17]([C:18](=[O:20])[NH:64][CH2:63][C:62]([NH:61][CH:58]2[CH2:57][N:56]([CH2:55][c:54]3[cH:53][cH:52][c:51]([Cl:50])[cH:67][cH:66]3)[CH2:60][CH2:59]2)=[O:65])[cH:21][c:22]([C:25]([F:26])([F:27])[F:28])[cH:23][cH:24]1

Participants

9

Reactant 8

HCID 923Sodium ionHCID 961HydroxideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 150338862-((tert-Butoxycarbonyl)amino)-5-(trifluoromethyl)benzoic acidHCID 184261252-amino-N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide

Product 1

HCID 18426196tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

Sources & evidence

ORD record
ord-b9fd11a11a1348fdb8494295d292c885
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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