[2-oxidanylidene-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-oxidanylidene-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-keto-2-(1,1,3,3-tetramethylbutylamino)ethyl] ester Formula: C21H31N3O5 MolecularWeight: 405.48794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O5/c1-20(2,3)14-21(4,5)22-18(25)13-29-19(26)16-12-15(24(27)28)8-9-17(16)23-10-6-7-11-23/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H,22,25)