1-(cyclopropylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase ID: 256889
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)NC1CC1
• InChI: InChI=1S/C10H16N2O3/c13-9(14)7-3-5-12(6-4-7)10(15)11-8-1-2-8/h7-8H,1-6H2,(H,11,15)(H,13,14)
• InChIKey: LNYPZNRMWOQOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylcarbamoyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(cyclopropylamino)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10012221
• PubChem SID: 164312799
• PubChem CID: 28512927

CALCULATED PROPERTIES

• Acid pKa: 4.4268947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2609544
• LogD (pH = 7.4): -3.0212567
• Log P: -0.15413049
• Molar Refractivity: 53.4258 cm^3
• Polarizability: 20.64058 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%