4-methyl-2-(2-oxopiperidin-1-yl)pentanoic acid

• ChemBase ID: 236647
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(C(=O)O)CC(C)C)C(=O)CCCC1
• Canonical SMILES: CC(CC(N1CCCCC1=O)C(=O)O)C
• InChI: InChI=1S/C11H19NO3/c1-8(2)7-9(11(14)15)12-6-4-3-5-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15)
• InChIKey: LAOWICUCZUETCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-oxopiperidin-1-yl)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(2-oxopiperidin-1-yl)pentanoic acid
• Synonyms: 4-methyl-2-(2-oxopiperidin-1-yl)pentanoic acid

Database IDs

• MDL Number: MFCD11106673
• PubChem SID: 164292557
• PubChem CID: 43166881

CALCULATED PROPERTIES

• Acid pKa: 4.224201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09367911
• LogD (pH = 7.4): -1.6273551
• Log P: 1.3894931
• Molar Refractivity: 56.0077 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%