1,2-Dichloroethane → 2-[4-(2-Cyano-phenyl)-piperazine-1-carbonyl]-4-[(benzyl)-(2,2,2-trichloroethoxycarbonyl)-amino]-pyrrolidine-1-carboxylic acid tert-butyl ester

HRID 1211493Notes

Reaction equation

HRID 1211493 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([C:29](=[O:30])[OH:31])[CH2:10][CH:11]([N:13]([C:14](=[O:15])[O:16][CH2:17][C:18]([Cl:19])([Cl:20])[Cl:21])[CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:12]1.[C:42](#[N:43])[c:44]1[c:45]([N:50]2[CH2:51][CH2:52][NH:53][CH2:54][CH2:55]2)[cH:46][cH:47][cH:48][cH:49]1.[CH2:56]([Cl:57])[CH2:58][Cl:59].[CH3:64][CH2:65][N:66]([CH2:67][CH3:68])[CH2:69][CH3:70].[Cl:61][CH2:62][Cl:63].[ClH:60].[OH:32][n:33]1[c:34]2[c:35]([cH:36][cH:37][cH:38][cH:39]2)[n:40][n:41]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([C:29](=[O:31])[N:53]2[CH2:52][CH2:51][N:50]([c:45]3[c:44]([C:42]#[N:43])[cH:49][cH:48][cH:47][cH:46]3)[CH2:55][CH2:54]2)[CH2:10][CH:11]([N:13]([C:14](=[O:15])[O:16][CH2:17][C:18]([Cl:19])([Cl:20])[Cl:21])[CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:12]1

Participants

8

Reactant 7

HCID 111,2-DichloroethaneHCID 313Hydrochloric AcidHCID 6344DichloromethaneHCID 8471TriethylamineHCID 757711-HydroxybenzotriazoleHCID 2735875N-(2-Cyanophenyl)piperazineHCID 675477354-[(Benzyl)-(2,2,2-trichloro-ethoxycarbonyl)-amino]-pyrrolidine-1,2-dicarboxylicacid 1-tert-butyl ester

Product 1

HCID 675465492-[4-(2-Cyano-phenyl)-piperazine-1-carbonyl]-4-[(benzyl)-(2,2,2-trichloroethoxycarbonyl)-amino]-pyrrolidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-48e8f47bbf1e4629b23d5bd7c5cccb53
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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