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

Systemtic Name: [(2R)-1-(methylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-2-keto-1-methyl-2-(methylcarbamoylamino)ethyl] ester Formula: C18H24N4O6 MolecularWeight: 392.40636

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC)OC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC(=O)NC)OC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C18H24N4O6/c1-12(16(23)20-18(25)19-2)28-17(24)13-7-8-14(15(11-13)22(26)27)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,19,20,23,25)/t12-/m1/s1