(phenylmethyl) 2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: benzyl 2-[(2S)-1-(o-tolylmethyl)-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxo-2-piperazin-1-iumyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-3-keto-1-(2-methylbenzyl)piperazin-1-ium-2-yl]acetic acid benzyl ester Formula: C21H25N2O3+ MolecularWeight: 353.4348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCNC(=O)[C@@H]2CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O3/c1-16-7-5-6-10-18(16)14-23-12-11-22-21(25)19(23)13-20(24)26-15-17-8-3-2-4-9-17/h2-10,19H,11-15H2,1H3,(H,22,25)/p+1/t19-/m0/s1