1-cyclopentanecarbonylpiperidine-2-carboxylic acid

• ChemBase ID: 45868
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(C(=O)C2CCCC2)C(C(=O)O)CCCC1
• Canonical SMILES: O=C(N1CCCCC1C(=O)O)C1CCCC1
• InChI: InChI=1S/C12H19NO3/c14-11(9-5-1-2-6-9)13-8-4-3-7-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
• InChIKey: BHNIPDIWMSLFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-cyclopentanecarbonylpiperidine-2-carboxylic acid
• Synonyms: 1-cyclopentanecarbonylpiperidine-2-carboxylic acid; 1-(Cyclopentylcarbonyl)-2-piperidine-carboxylic acid

Database IDs

• MDL Number: MFCD08445234
• PubChem SID: 162050631
• PubChem CID: 16228639

CALCULATED PROPERTIES

• Acid pKa: 4.1320624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24308601
• LogD (pH = 7.4): -1.4522316
• Log P: 1.6263031
• Molar Refractivity: 58.8324 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.664

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%