[(2R)-1-oxidanylidene-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-oxidanylidene-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-methyl-3-nitro-benzoate Openeye Name: [(1R)-1-methyl-2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [(2R)-1-oxo-1-(4-phenyl-1-piperazinyl)propan-2-yl] ester IUPAC Name: [(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [(1R)-2-keto-1-methyl-2-(4-phenylpiperazino)ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O[C@H](C)C(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-15-8-9-17(14-19(15)24(27)28)21(26)29-16(2)20(25)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1