1-(3-methylbutanoyl)piperidine-3-carboxylic acid

• ChemBase ID: 45809
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)CC(C)C)CC(C(=O)O)CCC1
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)C(=O)O)C
• InChI: InChI=1S/C11H19NO3/c1-8(2)6-10(13)12-5-3-4-9(7-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
• InChIKey: KXYNKCSURBGGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutanoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbutanoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-Methylbutanoyl)-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD08442737
• PubChem SID: 162050572
• PubChem CID: 16769536

CALCULATED PROPERTIES

• Acid pKa: 4.6359286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15939061
• LogD (pH = 7.4): -1.6178341
• Log P: 1.0782055
• Molar Refractivity: 56.2637 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false