1-cyclopropanecarbonylpiperidine-3-carboxylic acid

• ChemBase ID: 45829
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: N1(C(=O)C2CC2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C10H15NO3/c12-9(7-3-4-7)11-5-1-2-8(6-11)10(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: GIEHYCZYCZPMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropanecarbonylpiperidine-3-carboxylic acid
• Synonyms: 1-(Cyclopropylcarbonyl)-3-piperidine-carboxylic acid; 1-(cyclopropylcarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040653
• PubChem SID: 162050592
• PubChem CID: 16228715

CALCULATED PROPERTIES

• Acid pKa: 4.401591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70424813
• LogD (pH = 7.4): -2.4609058
• Log P: 0.42587814
• Molar Refractivity: 49.8864 cm^3
• Polarizability: 19.479185 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.108

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%