[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C23H26N2O5 MolecularWeight: 410.46294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C23H26N2O5/c1-15-7-8-18(13-16(15)2)22(26)17(3)30-23(27)19-9-10-20(21(14-19)25(28)29)24-11-5-4-6-12-24/h7-10,13-14,17H,4-6,11-12H2,1-3H3/t17-/m0/s1