Acetonitrile → methyl 3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-2,2,3-trimethylcyclopentanecarboxylate

HRID 2144204

Reaction equation

HRID 2144204 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[n:5]1[s:6][c:7](=[NH:14])[c:8]([CH2:10][CH2:11][CH2:12][CH3:13])[cH:9]1.[CH3:15][O:16][C:17](=[O:18])[CH:19]1[C:20]([CH3:28])([CH3:29])[C:21]([C:24](=[O:25])[OH:26])([CH3:27])[CH2:22][CH2:23]1.[CH3:30][CH2:31][N:32]([CH2:33][CH3:34])[CH2:35][CH3:36].[CH3:37][C:38]#[N:39]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[n:5]1[s:6][c:7](=[N:14][C:24]([C:21]2([CH3:27])[C:20]([CH3:28])([CH3:29])[CH:19]([C:17]([O:16][CH3:15])=[O:18])[CH2:23][CH2:22]2)=[O:25])[c:8]([CH2:10][CH2:11][CH2:12][CH3:13])[cH:9]1

Participants

5

Reactant 4

HCID 6342AcetonitrileHCID 8471TriethylamineHCID 2744913-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acidHCID 668672282-tert-Butyl-4-butylisothiazol-5(2H)-imine

Product 1

HCID 25173327methyl 3-({[(5Z)-4-butyl-2-tert-butylisothiazol-5(2H)-ylidene]amino}carbonyl)-2,2,3-trimethylcyclopentanecarboxylate

Sources & evidence

ORD record
ord-a5ce76931df14bbab43bea9508d5f608
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Linked notes

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