Acetate → 5-Dibenzylamino-4-fluoro-isophthalic acid 3-ethyl ester

HRID 167326

Reaction equation

HRID 167326 reaction equation
[C:67]=[O:68].[C:69]([CH3:70])([CH3:71])([CH3:72])[OH:73].[CH2:1]([CH3:2])[O:3][C:4]([c:5]1[c:6]([F:27])[c:7]([N:12]([CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:8][c:9]([Br:11])[cH:10]1)=[O:28].[CH3:59][CH2:60][N:61]([CH2:62][CH3:63])[CH2:64][CH3:65].[CH3:83][S:84]([CH3:85])=[O:86].[O-:75][C:76]([CH3:77])=[O:78].[O-:79][C:80]([CH3:81])=[O:82].[OH2:66].[Pd+2:74].[c:29]1([P:30]([c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[CH2:37][CH2:38][CH2:39][CH2:40][P:41]([c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[c:48]2[cH:49][cH:50][cH:51][cH:52][cH:53]2)[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[CH2:1]([CH3:2])[O:3][C:4]([c:5]1[c:6]([F:27])[c:7]([N:12]([CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:8][c:9]([C:69](=[O:66])[OH:73])[cH:10]1)=[O:28]

Participants

10

Reactant 9

HCID 175Acetate2×HCID 679Dimethyl SulfoxideHCID 712FormaldehydeHCID 962WaterHCID 6386tert-ButanolHCID 8471TriethylamineHCID 821241,4-Bis(diphenylphosphino)butaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 688163695-Bromo-3-dibenzylamino-2-fluorobenzoic acid ethyl ester

Product 1

HCID 688146125-Dibenzylamino-4-fluoro-isophthalic acid 3-ethyl ester

Sources & evidence

ORD record
ord-8c3b502823944991bdb799053217a8fa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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