1-(2-methylpropyl)piperidine-3-carboxylic acid

• ChemBase ID: 257297
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C1(C(=O)O)CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)C(=O)O)C
• InChI: InChI=1S/C10H19NO2/c1-8(2)6-11-5-3-4-9(7-11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
• InChIKey: QVHGGOLWYJQQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)piperidine-3-carboxylic acid
• Synonyms: 1-isobutylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08442793
• PubChem SID: 164313207
• PubChem CID: 16769591

CALCULATED PROPERTIES

• Acid pKa: 3.994379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0780822
• LogD (pH = 7.4): -1.0674717
• Log P: -1.0674994
• Molar Refractivity: 51.9602 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: 108 - 110°C
• Hydrophobicity(logP): -0.197

Product Information

• Purity: 95%