Ammonia → Isopropyl3-aminocrotonate

Reaction equation

[C:1]([O:2][CH2:3][CH2:4][O:5][CH3:6])(=[O:7])[CH2:8][C:9]([CH3:10])=[O:11].[C:23]([O:24][CH:25]([CH3:26])[CH3:27])(=[O:28])[CH2:29][C:30]([CH3:31])=[O:32].[CH3:12][C:13]1([CH3:21])[O:14][C:15]([CH3:20])=[CH:16][C:17](=[O:19])[O:18]1.[CH3:33][CH:34]([OH:35])[CH3:36].[CH3:37][O:38][CH2:39][CH2:40][OH:41].[NH3:22]>>[CH3:12][CH:13]([O:18][C:17]([CH:16]=[C:15]([CH3:20])[NH2:22])=[O:19])[CH3:21]

Participants

Reactant 6

HCID 222Ammonia

HCID 3776Isopropanol

HCID 80192-Methoxyethanol

HCID 68329Isopropyl acetoacetate

HCID 793682,2,6-Trimethyl-4H-1,3-dioxin-4-one

HCID 897342-Methoxyethyl acetoacetate

Product 1

HCID 3271821Isopropyl3-aminocrotonate

Sources & evidence

ORD record: ord-7cd02929dad64d3e8b3ab4160cbdea7e
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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