[2-[(2S)-2-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-[(2S)-2-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-[(2S)-2-methyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [2-keto-2-[(2S)-2-methylpiperidino]ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C(=O)COC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCCN1C(=O)COC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

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