1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 266369
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)CC(C)(C)C)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
• InChIKey: ICGZUNNKSIRQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08442665
• PubChem SID: 164322279
• PubChem CID: 16769475

CALCULATED PROPERTIES

• Acid pKa: 4.2243357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.050723486
• LogD (pH = 7.4): -1.7717891
• Log P: 1.2449716
• Molar Refractivity: 55.8818 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%