3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36265
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCC(C(=O)N)CC1)(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H20N2O4/c1-13(2)8(9(13)12(18)19)11(17)15-5-3-7(4-6-15)10(14)16/h7-9H,3-6H2,1-2H3,(H2,14,16)(H,18,19)
• InChIKey: FTRKXRUEJXZQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-{[4-(Aminocarbonyl)piperidin-1-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027554
• PubChem SID: 160999572
• PubChem CID: 25219940

CALCULATED PROPERTIES

• Acid pKa: 4.2258425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0214376
• LogD (pH = 7.4): -3.7428806
• Log P: -0.7271612
• Molar Refractivity: 67.1262 cm^3
• Polarizability: 26.25196 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false