[2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(isobutylamino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(2-methylpropylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(isobutylamino)-2-keto-ethyl] ester Formula: C17H23N3O5 MolecularWeight: 349.38162

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CNC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H23N3O5/c1-12(2)10-18-16(21)11-25-17(22)13-5-6-14(15(9-13)20(23)24)19-7-3-4-8-19/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,18,21)