[(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [(1S)-2-(4-ethylanilino)-1-methyl-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [(1S)-2-(4-ethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-3-17-7-10-19(11-8-17)24-22(27)16(2)31-23(28)18-9-12-20(21(15-18)26(29)30)25-13-5-4-6-14-25/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,24,27)/t16-/m0/s1