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

Systemtic Name: [(2R)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1R)-2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1R)-2-(3-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(=C1)C#N)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC(=C1)C#N)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5/c1-14(20(26)23-17-6-4-5-15(11-17)13-22)30-21(27)16-7-8-18(19(12-16)25(28)29)24-9-2-3-10-24/h4-8,11-12,14H,2-3,9-10H2,1H3,(H,23,26)/t14-/m1/s1