1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 37657
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)10(15)12-6-4-8(5-7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: CVIINYKWACEMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,2-Dimethylpropanoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 147958-90-5
• MDL Number: MFCD06385043
• PubChem SID: 161000964
• PubChem CID: 2608788

CALCULATED PROPERTIES

• Acid pKa: 4.6527143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3855896
• LogD (pH = 7.4): -1.3919953
• Log P: 1.2897109
• Molar Refractivity: 56.3436 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: 140 - 142°C
• Hydrophobicity(logP): -0.299

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%