methyl 2-[(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2R)-1-[4-(2-cyanophenyl)benzyl]-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C21H22N3O3+ MolecularWeight: 364.41768

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC2=CC=C(C=C2)C3=CC=CC=C3C#N

Isomeric SMILES

COC(=O)C[C@@H]1C(=O)NCC[NH+]1CC2=CC=C(C=C2)C3=CC=CC=C3C#N

InChI

InChI=1S/C21H21N3O3/c1-27-20(25)12-19-21(26)23-10-11-24(19)14-15-6-8-16(9-7-15)18-5-3-2-4-17(18)13-22/h2-9,19H,10-12,14H2,1H3,(H,23,26)/p+1/t19-/m1/s1