[(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-(3-methylanilino)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(m-toluidino)ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6/c1-14-4-3-5-17(12-14)22-20(25)15(2)30-21(26)16-6-7-18(19(13-16)24(27)28)23-8-10-29-11-9-23/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,25)/t15-/m0/s1