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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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