1-(3-methylbutanoyl)piperidine-2-carboxylic acid

• ChemBase ID: 45808
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)CC(C)C)C(C(=O)O)CCCC1
• Canonical SMILES: CC(CC(=O)N1CCCCC1C(=O)O)C
• InChI: InChI=1S/C11H19NO3/c1-8(2)7-10(13)12-6-4-3-5-9(12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
• InChIKey: PTXXCRICEBFHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutanoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbutanoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(3-methylbutanoyl)piperidine-2-carboxylic acid; 1-(3-Methylbutanoyl)-2-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD08444769
• PubChem SID: 162050571
• PubChem CID: 16228207

CALCULATED PROPERTIES

• Acid pKa: 4.224351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09380802
• LogD (pH = 7.4): -1.6272601
• Log P: 1.3894931
• Molar Refractivity: 56.0077 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%