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

Systemtic Name: [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-keto-ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O5/c1-15-6-7-18(12-16(15)2)17(3)24-22(27)14-31-23(28)19-8-9-20(21(13-19)26(29)30)25-10-4-5-11-25/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H,24,27)/t17-/m0/s1