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

Systemtic Name: [(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [(1S)-1-methyl-2-(3-methylanilino)-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [(1S)-2-keto-1-methyl-2-(m-toluidino)ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-15-7-6-8-18(13-15)23-21(26)16(2)30-22(27)17-9-10-19(20(14-17)25(28)29)24-11-4-3-5-12-24/h6-10,13-14,16H,3-5,11-12H2,1-2H3,(H,23,26)/t16-/m0/s1