Hydrochloric Acid → 2-[2-(4-Bromo-phenyl)-2-oxo-ethylcarbamoyl]-4-cyano-pyrrolidine-1-carboxylic acid tert-butyl ester

HRID 162187Notes

Reaction equation

HRID 162187 reaction equation
[C:13]([CH3:14])([CH3:15])([CH3:16])[O:17][C:18](=[O:19])[N:20]1[CH:21]([C:27](=[O:28])[OH:29])[CH2:22][CH:23]([C:25]#[N:26])[CH2:24]1.[CH3:68][CH2:69][O:70][C:71](=[O:72])[CH3:73].[CH:30]([N:31]([CH:32]([CH3:33])[CH3:34])[CH2:35][CH3:36])([CH3:37])[CH3:38].[ClH:12].[NH2:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Br:11])[cH:9][cH:10]1.[O:63]=[CH:64][N:65]([CH3:66])[CH3:67].[P-:39]([F:40])([F:41])([F:42])([F:43])([F:44])[F:45].[n:46]1([O:47][C:48]([N:49]([CH3:50])[CH3:51])=[N+:52]([CH3:53])[CH3:54])[c:55]2[n:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1>>[NH:1]([CH2:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Br:11])[cH:9][cH:10]1)[C:27]([CH:21]1[N:20]([C:18]([O:17][C:13]([CH3:14])([CH3:15])[CH3:16])=[O:19])[CH2:24][CH:23]([C:25]#[N:26])[CH2:22]1)=[O:28]

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 216392-Amino-1-(4-bromophenyl)ethanoneHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 14842640(2S,4S)-1-(tert-Butoxycarbonyl)-4-cyano-2-pyrrolidinecarboxylic acid

Product 1

HCID 666213862-[2-(4-Bromo-phenyl)-2-oxo-ethylcarbamoyl]-4-cyano-pyrrolidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-9c9741188180430b897f65b2ad66311f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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