Hydrochloric Acid → 4-[[(N-(2-(tert-butoxycarbonylamino)-4,5-difluorobenzoyl)glycyl)amino]methyl]-1-(4-chlorobenzyl)piperidine

HRID 2312961Notes

Reaction equation

HRID 2312961 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]([F:26])[c:23]([F:25])[cH:24]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:27][CH2:28][N:29]=[C:30]=[N:31][CH2:32][CH2:33][CH2:34][N:35]([CH3:36])[CH3:37].[Cl:50][c:51]1[cH:52][cH:53][c:54]([CH2:55][N:56]2[CH2:57][CH2:58][CH:59]([CH2:62][NH:63][C:64]([CH2:65][NH2:66])=[O:67])[CH2:60][CH2:61]2)[cH:68][cH:69]1.[Cl:72][CH2:73][Cl:74].[ClH:48].[ClH:49].[Na+:71].[OH-:70].[OH:38][n:39]1[c:40]2[c:41]([cH:42][cH:43][cH:44][cH:45]2)[n:46][n:47]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:66][CH2:65][C:64]([NH:63][CH2:62][CH:59]2[CH2:58][CH2:57][N:56]([CH2:55][c:54]3[cH:53][cH:52][c:51]([Cl:50])[cH:69][cH:68]3)[CH2:61][CH2:60]2)=[O:67])[cH:21][c:22]([F:26])[c:23]([F:25])[cH:24]1

Participants

10

Reactant 9

HCID 313Hydrochloric Acid2×HCID 923Sodium ionHCID 961HydroxideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 184261442-((Tert-butoxycarbonyl)amino)-4,5-difluorobenzoic acidHCID 184261551-(4-Chlorobenzyl)-4-((glycylamino)methyl}piperidine

Product 1

HCID 184261994-[[(N-(2-(tert-butoxycarbonylamino)-4,5-difluorobenzoyl)glycyl)amino]methyl]-1-(4-chlorobenzyl)piperidine

Sources & evidence

ORD record
ord-67ceeed632164fb1be5d26aff64def6b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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