[(1S)-2-(dimethylamino)-2-oxidanylidene-1-phenyl-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [(1S)-2-(dimethylamino)-2-oxidanylidene-1-phenyl-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [(1S)-2-(dimethylamino)-2-oxo-1-phenyl-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] ester IUPAC Name: [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [(1S)-2-(dimethylamino)-2-keto-1-phenyl-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O5/c1-23(2)21(26)20(16-9-5-3-6-10-16)30-22(27)17-11-12-18(19(15-17)25(28)29)24-13-7-4-8-14-24/h3,5-6,9-12,15,20H,4,7-8,13-14H2,1-2H3/t20-/m0/s1