Acetate → 4-[4-(5-Methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]benzonitrile

HRID 104963Notes

Reaction equation

HRID 104963 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([N:8]2[CH:9]3[CH:10]([CH2:11][CH2:12]2)[CH2:13][N:14]([CH3:16])[CH2:15]3)[cH:6][cH:7]1.[C:17](#[N:18])[c:19]1[cH:20][cH:21][c:22]([B:25]([OH:26])[OH:27])[cH:23][cH:24]1.[CH3:61][c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[CH:28]1([P:29]([CH:30]2[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]2)[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]2-[c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[CH2:48][CH2:49][CH2:50][CH2:51][CH2:52]1.[CH:78]([OH:79])([CH3:80])[CH3:81].[K+:58].[K+:59].[K+:60].[O-:70][C:71]([CH3:72])=[O:73].[O-:74][C:75]([CH3:76])=[O:77].[OH2:68].[P:53]([O-:54])([O-:55])([O-:56])=[O:57].[Pd+2:69]>>[c:2]1(-[c:22]2[cH:21][cH:20][c:19]([C:17]#[N:18])[cH:24][cH:23]2)[cH:3][cH:4][c:5]([N:8]2[CH:9]3[CH:10]([CH2:11][CH2:12]2)[CH2:13][N:14]([CH3:16])[CH2:15]3)[cH:6][cH:7]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 3776IsopropanolHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27342162-(Dicyclohexylphosphino)biphenylHCID 27343264-Cyanophenylboronic acidHCID 56676034HCID 56676034, compound

Product 1

HCID 566574614-[4-(5-Methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]benzonitrile

Sources & evidence

ORD record
ord-2075209d52d049f18c85192d1bcde97f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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