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

Systemtic Name: [2-[(2S)-2-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[(2S)-2-methyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-[(2S)-2-methylpiperidino]ethyl] ester Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCCN1C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O5/c1-16-8-4-7-13-23(16)20(25)15-29-21(26)17-9-10-18(19(14-17)24(27)28)22-11-5-2-3-6-12-22/h9-10,14,16H,2-8,11-13,15H2,1H3/t16-/m0/s1