2-[1-(2-methylpropyl)piperidin-3-yl]acetic acid

• ChemBase ID: 50452
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: N1(CC(CC(=O)O)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC(C1)CC(=O)O)C
• InChI: InChI=1S/C11H21NO2/c1-9(2)7-12-5-3-4-10(8-12)6-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
• InChIKey: QWQPLFHJYSHPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)piperidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(2-methylpropyl)piperidin-3-yl]acetic acid
• Synonyms: 2-(1-Isobutyl-3-piperidinyl)acetic acid

Database IDs

• MDL Number: MFCD13563013
• PubChem SID: 162055215
• PubChem CID: 53408609

CALCULATED PROPERTIES

• Acid pKa: 4.542319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99370754
• LogD (pH = 7.4): -0.95710295
• Log P: -0.9575486
• Molar Refractivity: 56.6123 cm^3
• Polarizability: 22.298407 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false