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

Systemtic Name: [(2S)-1-(4-ethoxyphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-2-(4-ethoxyphenyl)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethoxyphenyl)-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-phenetyl-ethyl] ester Formula: C22H24N2O6 MolecularWeight: 412.43576

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H24N2O6/c1-3-29-18-9-6-16(7-10-18)21(25)15(2)30-22(26)17-8-11-19(20(14-17)24(27)28)23-12-4-5-13-23/h6-11,14-15H,3-5,12-13H2,1-2H3/t15-/m0/s1