[2-(tert-butylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(tert-butylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(tert-butylcarbamoylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[(tert-butylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(tert-butylcarbamoylamino)-2-keto-ethyl] ester Formula: C20H28N4O6 MolecularWeight: 420.45952

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H28N4O6/c1-20(2,3)22-19(27)21-17(25)13-30-18(26)14-8-9-15(16(12-14)24(28)29)23-10-6-4-5-7-11-23/h8-9,12H,4-7,10-11,13H2,1-3H3,(H2,21,22,25,27)