Benzyl mercaptan → 1-(3-Benzylsulfanyl-2-fluoro-phenyl)-pyrrolidin-2-one

HRID 99121Notes

Reaction equation

HRID 99121 reaction equation
[Br:1][c:2]1[c:3]([F:14])[c:4]([N:8]2[C:9](=[O:13])[CH2:10][CH2:11][CH2:12]2)[cH:5][cH:6][cH:7]1.[CH:15]([N:16]([CH2:17][CH3:18])[CH:19]([CH3:20])[CH3:21])([CH3:22])[CH3:23].[O:32]1[CH2:33][CH2:34][O:35][CH2:36][CH2:37]1.[O:40]=[C:41]([CH:42]=[CH:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1)[CH:50]=[CH:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1.[O:58]=[C:59]([CH:60]=[CH:61][c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1)[CH:68]=[CH:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1.[O:76]=[C:77]([CH:78]=[CH:79][c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1)[CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1.[Pd:38].[Pd:39].[c:24]1([CH2:30][SH:31])[cH:25][cH:26][cH:27][cH:28][cH:29]1>>[c:2]1([S:31][CH2:30][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:3]([F:14])[c:4]([N:8]2[C:9](=[O:13])[CH2:10][CH2:11][CH2:12]2)[cH:5][cH:6][cH:7]1

Participants

7

Reactant 6

HCID 7509Benzyl mercaptanHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 81531DiisopropylethylamineHCID 95417Dibenzylidene acetone3×HCID 67155260HCID 67155260, compound

Product 1

HCID 671554141-(3-Benzylsulfanyl-2-fluoro-phenyl)-pyrrolidin-2-one

Sources & evidence

ORD record
ord-aefbc6c2c0774926930ee08f6e659a03
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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