[2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester IUPAC Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=C(N(C(=C3)C)C)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=C(N(C(=C3)C)C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O5/c1-14-6-5-9-24(12-14)19-8-7-17(11-20(19)25(28)29)22(27)30-13-21(26)18-10-15(2)23(4)16(18)3/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3/t14-/m0/s1