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

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(2-methoxyethylamino)-3-nitro-benzoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-(2-methoxyethylamino)-3-nitro-benzoate CAS Name: 4-(2-methoxyethylamino)-3-nitrobenzoic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate Traditional Name: 4-(2-methoxyethylamino)-3-nitro-benzoic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C19H27N3O6 MolecularWeight: 393.43418

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N3O6/c1-14(18(23)21-10-5-3-4-6-11-21)28-19(24)15-7-8-16(20-9-12-27-2)17(13-15)22(25)26/h7-8,13-14,20H,3-6,9-12H2,1-2H3/t14-/m1/s1