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

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)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-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C22H24N2O5 MolecularWeight: 396.43636

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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)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

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

InChI

InChI=1S/C22H24N2O5/c1-14-6-7-17(12-15(14)2)21(25)16(3)29-22(26)18-8-9-19(20(13-18)24(27)28)23-10-4-5-11-23/h6-9,12-13,16H,4-5,10-11H2,1-3H3/t16-/m0/s1