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

Systemtic Name: [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-(2-furyl)ethyl]amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[(1R)-1-(2-furanyl)ethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[[(1R)-1-(2-furyl)ethyl]amino]-2-keto-ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CO1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C1=CC=CO1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O6/c1-15(19-7-6-12-29-19)22-20(25)14-30-21(26)16-8-9-17(18(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