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

Systemtic Name: [(2S)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1S)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H20N4O5 MolecularWeight: 408.4073

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5/c1-14(20(26)23-17-7-3-2-6-16(17)13-22)30-21(27)15-8-9-18(19(12-15)25(28)29)24-10-4-5-11-24/h2-3,6-9,12,14H,4-5,10-11H2,1H3,(H,23,26)/t14-/m0/s1