methyl 2-(4-methylphenyl)-2-(piperidin-2-yl)acetate

• ChemBase ID: 125449
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: Cc1ccc(cc1)C(C(=O)OC)C1CCCCN1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C)C1CCCCN1
• InChI: InChI=1S/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3
• InChIKey: WJZNCJIOIACDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylphenyl)-2-(piperidin-2-yl)acetate
• IUPAC Traditional name: 4-methylmethylphenidate
• Synonyms: 4-Methylmethylphenidate

Database IDs

• PubChem SID: 162219799
• PubChem CID: 71308139; 44296147
• Chemspider ID: 8281556
• Wikipedia Title: 4-Methylmethylphenidate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31858337
• LogD (pH = 7.4): 1.063454
• Log P: 2.7683566
• Molar Refractivity: 71.7694 cm^3
• Polarizability: 28.387047 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true