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

Systemtic Name: [(2R)-1-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1R)-2-(4-methoxyphenyl)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1R)-2-keto-2-(4-methoxyphenyl)-1-methyl-ethyl] ester Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O6/c1-14(20(24)15-5-8-17(28-2)9-6-15)29-21(25)16-7-10-18(19(13-16)23(26)27)22-11-3-4-12-22/h5-10,13-14H,3-4,11-12H2,1-2H3/t14-/m1/s1