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

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)N1CCCCCC1)OC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-17(22(27)25-13-7-2-3-8-14-25)31-23(28)19-11-12-20(21(15-19)26(29)30)24-16-18-9-5-4-6-10-18/h4-6,9-12,15,17,24H,2-3,7-8,13-14,16H2,1H3/t17-/m1/s1