2-methyl-2-(piperidin-1-yl)propanoic acid

• ChemBase ID: 279299
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(N1CCCCC1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(N1CCCCC1)(C)C
• InChI: InChI=1S/C9H17NO2/c1-9(2,8(11)12)10-6-4-3-5-7-10/h3-7H2,1-2H3,(H,11,12)
• InChIKey: HGQPYEFYBJOTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(piperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(piperidin-1-yl)propanoic acid
• Synonyms: 2-methyl-2-(piperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD05230547
• PubChem SID: 164335209
• PubChem CID: 19965467

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2107891
• Log P: -1.2106535
• Molar Refractivity: 47.4219 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.9718868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2107219

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%