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

Systemtic Name: [(2R)-1-(furan-2-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2R)-1-(2-furanylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-2-(2-furfurylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CO1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NCC1=CC=CO1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O6/c1-15(20(25)22-14-17-7-6-12-29-17)30-21(26)16-8-9-18(19(13-16)24(27)28)23-10-4-2-3-5-11-23/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,22,25)/t15-/m1/s1