methyl (1S)-5-butanoyl-2,2-dimethyl-6-oxidanylidene-4-(phenylmethyl)imino-cyclohexane-1-carboxylate

Systemtic Name: methyl (1S)-5-butanoyl-2,2-dimethyl-6-oxidanylidene-4-(phenylmethyl)imino-cyclohexane-1-carboxylate Openeye Name: methyl (1S)-4-benzylimino-5-butanoyl-2,2-dimethyl-6-oxo-cyclohexanecarboxylate CAS Name: (1S)-2,2-dimethyl-6-oxo-5-(1-oxobutyl)-4-(phenylmethyl)imino-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl (1S)-4-benzylimino-5-butanoyl-2,2-dimethyl-6-oxocyclohexane-1-carboxylate Traditional Name: (1S)-4-benzylimino-5-butyryl-6-keto-2,2-dimethyl-cyclohexanecarboxylic acid methyl ester Formula: C21H27NO4 MolecularWeight: 357.44338

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1C(=NCC2=CC=CC=C2)CC(C(C1=O)C(=O)OC)(C)C

Isomeric SMILES

CCCC(=O)C1C(=NCC2=CC=CC=C2)CC([C@@H](C1=O)C(=O)OC)(C)C

InChI

InChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,17-18H,5,9,12-13H2,1-4H3/t17?,18-/m0/s1