HRID182915

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

Dimethylformamide

C3H7NO

HCID15875

3-Cyanobenzoic acid

C8H5NO2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

PRODUCTS

产物

HCID31517243

1,1-Dimethylethyl 4-(3-cyanobenzoyl)-1-piperazinecarboxylate

C17H21N3O3

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-5517a5b13ff34af4972d0d581d1bdba4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应SMILES

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