2,2-dimethyl-3-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36257
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCCCC1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C12H19NO3/c1-12(2)8(9(12)11(15)16)10(14)13-6-4-3-5-7-13/h8-9H,3-7H2,1-2H3,(H,15,16)
• InChIKey: HSPXOWOCHHGYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-3-(piperidin-1-ylcarbonyl)-cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027546
• PubChem SID: 160999564
• PubChem CID: 25219932

CALCULATED PROPERTIES

• Acid pKa: 4.542948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14433692
• LogD (pH = 7.4): -1.9169014
• Log P: 0.8570369
• Molar Refractivity: 59.0641 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false