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

Systemtic Name: [(2R)-1-(cyclopropylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-2-(cyclopropylamino)-2-keto-1-methyl-ethyl] ester Formula: C19H25N3O5 MolecularWeight: 375.4189

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CC1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1CC1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H25N3O5/c1-13(18(23)20-15-7-8-15)27-19(24)14-6-9-16(17(12-14)22(25)26)21-10-4-2-3-5-11-21/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3,(H,20,23)/t13-/m1/s1