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

• ChemBase ID: 45788
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)C(C)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C10H17NO3/c1-7(2)9(12)11-5-3-4-8(6-11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
• InChIKey: AQQXGLGQEUMZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropanoyl)piperidine-3-carboxylic acid
• Synonyms: 1-Isobutyryl-3-piperidinecarboxylic acid; 1-isobutyrylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 926214-33-7
• MDL Number: MFCD09050645
• PubChem SID: 162050551
• PubChem CID: 16778170

CALCULATED PROPERTIES

• Acid pKa: 4.571738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08601165
• LogD (pH = 7.4): -1.8605042
• Log P: 0.88960403
• Molar Refractivity: 51.6886 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.376

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%