Toluene → HCID 178525196, compound

HRID 185052Notes

Reaction equation

[CH3:70][c:71]1[cH:72][cH:73][cH:74][cH:75][cH:76]1.[CH3:77][CH2:78][O:79][C:80](=[O:81])[CH3:82].[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][O:9][C:10](=[O:11])[N:12]2[CH:13]([CH2:37][N:38]3[CH2:39][CH2:40][N:41]([C:44](=[O:45])[O:46][CH2:47][c:48]4[cH:49][cH:50][c:51]([N+:54](=[O:55])[O-:56])[cH:52][cH:53]4)[CH2:42][CH2:43]3)[CH2:14][CH:15]([S:17][C:18]([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)([c:25]3[cH:26][cH:27][cH:28][cH:29][cH:30]3)[c:31]3[cH:32][cH:33][cH:34][cH:35][cH:36]3)[CH2:16]2)[cH:57][cH:58]1.[OH:63][C:64]([C:65]([F:66])([F:67])[F:68])=[O:69].[SH:59][CH2:60][CH2:61][OH:62]>>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][O:9][C:10](=[O:11])[N:12]2[CH:13]([CH2:37][N:38]3[CH2:39][CH2:40][N:41]([C:44](=[O:45])[O:46][CH2:47][c:48]4[cH:49][cH:50][c:51]([N+:54](=[O:55])[O-:56])[cH:52][cH:53]4)[CH2:42][CH2:43]3)[CH2:14][CH:15]([SH:17])[CH2:16]2)[cH:57][cH:58]1

Participants

Reactant 5

HCID 1140Toluene

HCID 15672-Mercaptoethanol

HCID 6422Trifluoroacetic acid

HCID 8857Ethyl Acetate

HCID 19770184(4-Nitrophenyl)methyl 4-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl]piperazine-1-carboxylate

Product 1

HCID 178525196HCID 178525196, compound

Sources & evidence

ORD record: ord-5be66e569d8e45ed90eb4f5d42ddaddc
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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