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

HRID 151993Notes

Reaction equation

HRID 151993 reaction equation
[C:30]([CH3:31])([CH3:32])([CH3:33])[O:34][C:35](=[O:36])[NH:37][c:38]1[c:39]([C:40](=[O:41])[OH:42])[cH:43][c:44]([F:48])[c:45]([F:47])[cH:46]1.[CH3:23][CH2:24][N:25]([CH2:26][CH3:27])[CH2:28][CH3:29].[CH3:49][CH2:50][N:51]=[C:52]=[N:53][CH2:54][CH2:55][CH2:56][N:57]([CH3:58])[CH3:59].[Cl:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]2[CH2:10][CH2:11][CH:12]([CH2:15][NH:16][C:17]([CH2:18][NH2:19])=[O:20])[CH2:13][CH2:14]2)[cH:21][cH:22]1.[ClH:1].[ClH:2].[Na+:71].[OH-:70].[OH:60][n:61]1[c:62]2[c:63]([cH:64][cH:65][cH:66][cH:67]2)[n:68][n:69]1>>[Cl:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]2[CH2:10][CH2:11][CH:12]([CH2:15][NH:16][C:17]([CH2:18][NH:19][C:40]([c:39]3[c:38]([NH:37][C:35]([O:34][C:30]([CH3:31])([CH3:32])[CH3:33])=[O:36])[cH:46][c:45]([F:47])[c:44]([F:48])[cH:43]3)=[O:41])=[O:20])[CH2:13][CH2:14]2)[cH:21][cH:22]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 923Sodium ionHCID 961HydroxideHCID 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-c167adc0265543bab926cbdc7e32e98d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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