1-(3,3-dimethylbutanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 57953
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C(=O)CC(C)(C)C)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)8-10(14)13-6-4-9(5-7-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
• InChIKey: AZQYXNXHQXQBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethylbutanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,3-dimethylbutanoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,3-Dimethylbutanoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09730776
• PubChem SID: 162062716
• PubChem CID: 16784049

CALCULATED PROPERTIES

• Acid pKa: 4.708562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36660516
• LogD (pH = 7.4): -1.4111124
• Log P: 1.2223452
• Molar Refractivity: 60.8928 cm^3
• Polarizability: 23.85177 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false