Acetate → 4-cyano-5-ethyl-1-methyl-3-(4-pyrrolidin-1-yl-phenyl)-1H-pyrrole-2-carboxylic acid ethyl ester

HRID 88489Notes

Reaction equation

HRID 88489 reaction equation
[C:81](=[O:82])([O-:83])[O-:84].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[n:7]([CH3:29])[c:8]([CH2:27][CH3:28])[c:9]([C:25]#[N:26])[c:10]1-[c:11]1[cH:12][cH:13][c:14]([O:17][S:18]([C:19]([F:20])([F:21])[F:22])(=[O:23])=[O:24])[cH:15][cH:16]1.[CH2:30]1[CH2:31][CH2:32][NH:33][CH2:34]1.[CH3:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1.[Cs+:85].[Cs+:86].[O-:95][C:96]([CH3:97])=[O:98].[O-:99][C:100]([CH3:101])=[O:102].[Pd+2:94].[cH:35]1[cH:36][cH:37][c:38]([P:39]([c:40]2[cH:41][cH:42][c:43]3[c:44]([cH:45][cH:46][cH:47][cH:48]3)[c:49]2-[c:50]2[c:51]3[c:52]([cH:53][cH:54][cH:55][cH:56]3)[cH:57][cH:58][c:59]2[P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[cH:79][cH:80]1>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[n:7]([CH3:29])[c:8]([CH2:27][CH3:28])[c:9]([C:25]#[N:26])[c:10]1-[c:11]1[cH:12][cH:13][c:14]([N:33]2[CH2:32][CH2:31][CH2:30][CH2:34]2)[cH:15][cH:16]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 1140TolueneHCID 19660Carbonate IonHCID 31268PyrrolidineHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 57974728HCID 57974728, compound

Product 1

HCID 579747784-cyano-5-ethyl-1-methyl-3-(4-pyrrolidin-1-yl-phenyl)-1H-pyrrole-2-carboxylic acid ethyl ester

Sources & evidence

ORD record
ord-59f0dd9da00f469da50c6468807c057e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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