1-(tert-butylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 279683
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)NC(C)(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)12-10(16)13-6-4-5-8(7-13)9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
• InChIKey: DVEFRNICYBIQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butylcarbamoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(tert-butylamino)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444766
• PubChem SID: 164335593
• PubChem CID: 16228204

CALCULATED PROPERTIES

• Acid pKa: 4.6280537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33554685
• LogD (pH = 7.4): -2.1125548
• Log P: 0.5901721
• Molar Refractivity: 59.8662 cm^3
• Polarizability: 23.17595 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%