[(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-2-(4-ethylanilino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1S)-2-(4-ethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-3-16-6-9-18(10-7-16)23-21(26)15(2)30-22(27)17-8-11-19(20(14-17)25(28)29)24-12-4-5-13-24/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,26)/t15-/m0/s1