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

• ChemBase ID: 267601
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)C(CC)C)CC(C(=O)O)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)C(=O)O)C
• InChI: InChI=1S/C11H19NO3/c1-3-8(2)10(13)12-6-4-5-9(7-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
• InChIKey: BGYPWZQLAHUGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741809
• PubChem SID: 164323511
• PubChem CID: 16794986

CALCULATED PROPERTIES

• Acid pKa: 4.6359305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4153575
• LogD (pH = 7.4): -1.361867
• Log P: 1.3341727
• Molar Refractivity: 56.2896 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

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%