Dimethyl Sulfoxide → 4-{3-Oxo-4-[2-(2,4,5-trifluoro-phenoxy)-ethyl]-3,4-dihydro-quinoxalin-2-yl}-piperazine-1-carboxylic acid tert-butyl ester

HRID 688719Notes

Reaction equation

HRID 688719 reaction equation
[C:7]([CH3:8])([CH3:9])([CH3:10])[O:11][C:12](=[O:13])[N:14]1[CH2:15][CH2:16][N:17]([c:20]2[n:21][c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[nH:28][c:29]2=[O:30])[CH2:18][CH2:19]1.[CH2:52]1[O:53][CH2:54][CH2:55][CH2:56]1.[CH3:1][C:2]([CH3:3])([O-:4])[CH3:5].[CH3:31][S:32]([CH3:33])=[O:34].[CH3:35][S:36]([O:37][CH2:40][CH2:41][O:42][c:43]1[c:44]([F:51])[cH:45][c:46]([F:50])[c:47]([F:49])[cH:48]1)(=[O:38])=[O:39].[CH3:57][CH2:58][O:59][C:60]([CH3:61])=[O:62].[K+:6].[OH2:63]>>[C:7]([CH3:8])([CH3:9])([CH3:10])[O:11][C:12](=[O:13])[N:14]1[CH2:15][CH2:16][N:17]([c:20]2[n:21][c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[n:28]([CH2:40][CH2:41][O:42][c:43]3[c:44]([F:51])[cH:45][c:46]([F:50])[c:47]([F:49])[cH:48]3)[c:29]2=[O:30])[CH2:18][CH2:19]1

Participants

9

Reactant 8

HCID 679Dimethyl SulfoxideHCID 813Potassium CationHCID 962WaterHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 45749132-Methylpropan-2-olateHCID 693660094-(3-Oxo-3,4-dihydro-quinoxalin-2-yl)-piperazine-1-carboxylic acid tert-butyl esterHCID 865916192-(2,4,5-Trifluorophenoxy)ethyl methanesulfonate

Product 1

HCID 693662774-{3-Oxo-4-[2-(2,4,5-trifluoro-phenoxy)-ethyl]-3,4-dihydro-quinoxalin-2-yl}-piperazine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-a0a0a53d9e5a4043a99fa40bd45e0cc0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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