1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 254847
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: PKLZSYAHHJSOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00179481
• PubChem SID: 164310757
• PubChem CID: 2740698

CALCULATED PROPERTIES

• Acid pKa: 4.160142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044153243
• LogD (pH = 7.4): -1.7478478
• Log P: 1.3123373
• Molar Refractivity: 51.3326 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%