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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NCC1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

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