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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O5/c1-3-24(18-9-5-4-6-10-18)21(26)16(2)30-22(27)17-11-12-19(20(15-17)25(28)29)23-13-7-8-14-23/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3/t16-/m0/s1