2-(2-methylpropyl)-6-oxopiperidine-4-carboxylic acid

• ChemBase ID: 248414
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(=O)NC(CC(C(=O)O)C1)CC(C)C
• Canonical SMILES: CC(CC1CC(CC(=O)N1)C(=O)O)C
• InChI: InChI=1S/C10H17NO3/c1-6(2)3-8-4-7(10(13)14)5-9(12)11-8/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: RDGVQXNPOYVEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-oxopiperidine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylpropyl)-6-oxopiperidine-4-carboxylic acid
• Synonyms: 2-(2-methylpropyl)-6-oxopiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164304324
• PubChem CID: 71758483

CALCULATED PROPERTIES

• Acid pKa: 4.5822825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20782024
• LogD (pH = 7.4): -1.9829123
• Log P: 0.75838906
• Molar Refractivity: 51.1912 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%