1-(2-methylpropyl)piperidine-2-carboxylic acid

• ChemBase ID: 256554
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(C(C(=O)O)CCCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCCC1C(=O)O)C
• InChI: InChI=1S/C10H19NO2/c1-8(2)7-11-6-4-3-5-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
• InChIKey: WRYBPJOTTKPNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)piperidine-2-carboxylic acid
• Synonyms: 1-isobutylpiperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445056
• PubChem SID: 164312464
• PubChem CID: 16228479

CALCULATED PROPERTIES

• Acid pKa: 2.0579357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75606805
• LogD (pH = 7.4): -0.7560423
• Log P: -0.75598204
• Molar Refractivity: 51.7042 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%