[(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1S)-2-(ethylamino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2S)-1-(ethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1S)-2-(ethylamino)-2-keto-1-methyl-ethyl] ester Formula: C18H25N3O5 MolecularWeight: 363.4082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O5/c1-3-19-17(22)13(2)26-18(23)14-8-9-15(16(12-14)21(24)25)20-10-6-4-5-7-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1