1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid

• ChemBase ID: 72247
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)C(C)(C)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: UPRYOSPWSCDFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2,2-Dimethylpropanoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445142
• PubChem SID: 162037337
• PubChem CID: 16228559

CALCULATED PROPERTIES

• Acid pKa: 4.6359334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5268028
• LogD (pH = 7.4): -1.2504213
• Log P: 1.4456184
• Molar Refractivity: 56.1896 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.775

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%