Acetate → 2-Tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-(3-nitrophenyl)-1,3-benzoxazole-4-carbonitrile

HRID 672749

Reaction equation

HRID 672749 reaction equation
[Br:1][c:2]1[c:3](-[c:18]2[cH:19][c:20]([N+:24](=[O:25])[O-:26])[cH:21][cH:22][cH:23]2)[c:4]([CH3:17])[c:5]([C:15]#[N:16])[c:6]2[n:7][c:8]([C:11]([CH3:12])([CH3:13])[CH3:14])[o:9][c:10]12.[C:42](=[O:43])([OH:44])[O-:45].[CH3:27][N:28]([CH:29]1[CH2:30][NH:31][CH2:32][CH2:33]1)[CH3:34].[CH3:35][C:36]([CH3:37])([O-:38])[CH3:39].[CH3:47][c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1.[Na+:40].[Na+:46].[O-:55][C:56]([CH3:57])=[O:58].[O-:59][C:60]([CH3:61])=[O:62].[OH2:41].[Pd+2:54]>>[c:2]1([N:31]2[CH2:30][CH:29]([N:28]([CH3:27])[CH3:34])[CH2:33][CH2:32]2)[c:3](-[c:18]2[cH:19][c:20]([N+:24](=[O:25])[O-:26])[cH:21][cH:22][cH:23]2)[c:4]([CH3:17])[c:5]([C:15]#[N:16])[c:6]2[n:7][c:8]([C:11]([CH3:12])([CH3:13])[CH3:14])[o:9][c:10]12

Participants

10

Reactant 9

HCID 175Acetate2×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 962WaterHCID 1140TolueneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27585193-(Dimethylamino)pyrrolidineHCID 45749132-Methylpropan-2-olateHCID 685851247-Bromo-2-tert-butyl-5-methyl-6-(3-nitrophenyl)-1,3-benzoxazole-4-carbonitrile

Product 1

HCID 775263392-Tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-(3-nitrophenyl)-1,3-benzoxazole-4-carbonitrile

Sources & evidence

ORD record
ord-646790c09aa943c49a2a164cd34fc591
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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