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

Systemtic Name: [(2R)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [(1R)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [(1R)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H22N4O5 MolecularWeight: 422.43388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O5/c1-15(21(27)24-18-8-4-3-7-17(18)14-23)31-22(28)16-9-10-19(20(13-16)26(29)30)25-11-5-2-6-12-25/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,24,27)/t15-/m1/s1