Benzene → Pivalic acid

HRID 1240203Notes

Reaction equation

HRID 1240203 reaction equation
[C:1]([C:2]([CH3:3])([CH3:4])[CH3:5])(=[O:6])[OH:7].[CH2:8]=[S:9]1[C:10]([CH3:21])([CH3:22])[CH:11]([C:18](=[O:19])[OH:20])[N:12]2[C:13](=[O:17])[C:14](=[O:16])[CH:15]12.[c:23]1([PH:24]([c:25]2[cH:26][cH:27][cH:28][cH:29][cH:35]2)([CH2:30][C:31](=[O:32])[CH2:33][Cl:34])[c:36]2[cH:37][cH:38][cH:39][cH:40][cH:41]2)[cH:42][cH:43][cH:44][cH:45][cH:46]1.[cH:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[C:1]([C:2]([CH3:3])([CH3:4])[CH3:5])(=[O:6])[OH:7].[CH2:8]=[S:9]1[C:10]([CH3:21])([CH3:22])[CH:11]([C:18](=[O:19])[OH:20])[N:12]2[C:13](=[O:17])[C:14](=[CH:30][C:31](=[O:32])[CH2:33][Cl:34])[CH:15]12

Participants

6

Reactant 4

HCID 241BenzeneHCID 6417Pivalic acidHCID 537068053,3-Dimethyl-4-methylidene-6,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidHCID 178520789HCID 178520789, compound

Product 2

HCID 6417Pivalic acidHCID 178503048HCID 178503048, compound

Sources & evidence

ORD record
ord-3aca0c63c70b44d7a85faa7314bbd058
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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