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

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C18H25N3O5 MolecularWeight: 363.4082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O5/c1-13(2)7-8-19-17(22)12-26-18(23)14-5-6-15(16(11-14)21(24)25)20-9-3-4-10-20/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,22)