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

Systemtic Name: [(2S)-1-(4-methylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(p-tolyl)ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1S)-2-keto-1-methyl-2-(p-tolyl)ethyl] ester Formula: C21H22N2O5 MolecularWeight: 382.40978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5/c1-14-5-7-16(8-6-14)20(24)15(2)28-21(25)17-9-10-18(19(13-17)23(26)27)22-11-3-4-12-22/h5-10,13,15H,3-4,11-12H2,1-2H3/t15-/m0/s1