Water → 4-[3-[Tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
Reaction equation
[Br:1][c:2]1[c:3]([CH3:11])[c:4]([F:10])[c:5]([C:6]#[N:7])[cH:8][cH:9]1.[C:12]([CH3:13])([CH3:14])([CH3:15])[Si:16]([O:17][CH:18]1[CH2:19][C:20](=[O:24])[NH:21][CH:22]1[CH3:23])([CH3:25])[CH3:26].[C:27](=[O:28])([O-:29])[O-:30].[Cs+:31].[Cs+:32].[O:101]=[C:102]([CH:103]=[CH:104][c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1)[CH:111]=[CH:112][c:113]1[cH:114][cH:115][cH:116][cH:117][cH:118]1.[O:119]=[C:120]([CH:121]=[CH:122][c:123]1[cH:124][cH:125][cH:126][cH:127][cH:128]1)[CH:129]=[CH:130][c:131]1[cH:132][cH:133][cH:134][cH:135][cH:136]1.[O:75]1[CH2:76][CH2:77][O:78][CH2:79][CH2:80]1.[O:83]=[C:84]([CH:85]=[CH:86][c:87]1[cH:88][cH:89][cH:90][cH:91][cH:92]1)[CH:93]=[CH:94][c:95]1[cH:96][cH:97][cH:98][cH:99][cH:100]1.[OH2:137].[Pd:81].[Pd:82].[c:33]1([P:34]([c:35]2[cH:36][cH:37][cH:38][cH:39][cH:40]2)[c:41]2[c:42]3[c:66]([cH:67][cH:68][cH:69]2)[C:63]([CH3:64])([CH3:65])[c:45]2[c:44]([c:49]([P:50]([c:51]4[cH:52][cH:53][cH:54][cH:55][cH:56]4)[c:57]4[cH:58][cH:59][cH:60][cH:61][cH:62]4)[cH:48][cH:47][cH:46]2)[O:43]3)[cH:70][cH:71][cH:72][cH:73][cH:74]1>>[c:2]1([N:21]2[C:20](=[O:24])[CH2:19][CH:18]([O:17][Si:16]([C:12]([CH3:13])([CH3:14])[CH3:15])([CH3:25])[CH3:26])[CH:22]2[CH3:23])[c:3]([CH3:11])[c:4]([F:10])[c:5]([C:6]#[N:7])[cH:8][cH:9]1Participants
10
Reactant 9
HCID 962Water
HCID 19660Carbonate Ion
HCID 23938Palladium2×
HCID 312751,4-Dioxane
HCID 95417Dibenzylidene acetone3×
HCID 104967Cesium cation2×
HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
HCID 595569134-Bromo-2-fluoro-3-methylbenzonitrile
HCID 178433433HCID 178433433, compoundProduct 1
Sources & evidence
- ORD record
- ord-a8b215551af74930a13ef6e00a6ed7c0
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (4/10)
Reaction notes
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