[(2S)-1-(cyclohexylmethylamino)-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate

Systemtic Name: [(2S)-1-(cyclohexylmethylamino)-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate Openeye Name: [(1S)-2-(cyclohexylmethylamino)-1-methyl-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [(1S)-2-(cyclohexylmethylamino)-2-keto-1-methyl-ethyl] ester Formula: C18H24N2O5 MolecularWeight: 348.39356

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OC(C)C(=O)NCC2CCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C18H24N2O5/c1-12-10-15(8-9-16(12)20(23)24)18(22)25-13(2)17(21)19-11-14-6-4-3-5-7-14/h8-10,13-14H,3-7,11H2,1-2H3,(H,19,21)/t13-/m0/s1