Acetate → 1-[(2-Cyclopropyl-4-nitrophenyl)methyl]-4-methylpiperazine
Reaction equation
[Br:1][c:2]1[c:3]([CH2:4][N:5]2[CH2:6][CH2:7][N:8]([CH3:11])[CH2:9][CH2:10]2)[cH:12][cH:13][c:14]([N+:16](=[O:17])[O-:18])[cH:15]1.[CH:19]1([B:22]([OH:23])[OH:24])[CH2:20][CH2:21]1.[CH:33]1([P:34]([CH:35]2[CH2:36][CH2:37][CH2:38][CH2:39][CH2:40]2)[CH:41]2[CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]2)[CH2:47][CH2:48][CH2:49][CH2:50][CH2:51]1.[K+:30].[K+:31].[K+:32].[N:52]#[N:53].[O-:63][C:64]([CH3:65])=[O:66].[O-:67][C:68]([CH3:69])=[O:70].[OH2:54].[P:25]([O-:26])([O-:27])([O-:28])=[O:29].[Pd+2:62].[c:55]1([CH3:56])[cH:57][cH:58][cH:59][cH:60][cH:61]1>>[c:2]1([CH:19]2[CH2:20][CH2:21]2)[c:3]([CH2:4][N:5]2[CH2:6][CH2:7][N:8]([CH3:11])[CH2:9][CH2:10]2)[cH:12][cH:13][c:14]([N+:16](=[O:17])[O-:18])[cH:15]1Participants
11
Reactant 10
HCID 175Acetate2×
HCID 813Potassium Cation3×
HCID 947Nitrogen
HCID 962Water
HCID 1061Phosphate
HCID 1140Toluene
HCID 75806Tricyclohexylphosphine
HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)
HCID 2760897Cyclopropylboronic acid
HCID 468386111-[(2-Bromo-4-nitrophenyl)methyl]-4-methylpiperazineProduct 1
Sources & evidence
- ORD record
- ord-ac0817928e4f4520b216df9bc9383dcb
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
Loading…