[2-[(3S)-3-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-[(3S)-3-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-[(3S)-3-methyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [2-keto-2-[(3S)-3-methylpiperidino]ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3

Isomeric SMILES

C[C@H]1CCCN(C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O5/c1-16-6-5-11-24(14-16)21(26)15-30-22(27)19-12-18(25(28)29)9-10-20(19)23-13-17-7-3-2-4-8-17/h2-4,7-10,12,16,23H,5-6,11,13-15H2,1H3/t16-/m0/s1