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

Systemtic Name: [(2R)-1-(cyclohexylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-2-(cyclohexylamino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-2-(cyclohexylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H31N3O5 MolecularWeight: 417.49864

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CCCCC1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1CCCCC1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H31N3O5/c1-16(21(26)23-18-9-5-4-6-10-18)30-22(27)17-11-12-19(20(15-17)25(28)29)24-13-7-2-3-8-14-24/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,23,26)/t16-/m1/s1