methyl 2-[(2R)-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2R)-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2R)-1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2R)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2R)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2R)-1-(4-tert-butyl-2,6-dimethyl-benzyl)-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C20H31N2O3+ MolecularWeight: 347.47174

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1C[NH+]2CCNC(=O)C2CC(=O)OC)C)C(C)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C20H30N2O3/c1-13-9-15(20(3,4)5)10-14(2)16(13)12-22-8-7-21-19(24)17(22)11-18(23)25-6/h9-10,17H,7-8,11-12H2,1-6H3,(H,21,24)/p+1/t17-/m1/s1