4,4-dimethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 52643
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1CC(C(C1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1CNCC1(C)C
• InChI: InChI=1S/C7H13NO2/c1-7(2)4-8-3-5(7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)
• InChIKey: FWOHOVIXBANHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4,4-dimethylpyrrolidine-3-carboxylic acid
• Synonyms: 4,4-Dimethylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 261896-35-9
• MDL Number: MFCD05662927
• PubChem SID: 162057406
• PubChem CID: 5103410

CALCULATED PROPERTIES

• Acid pKa: 3.844678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.144796
• LogD (pH = 7.4): -2.1370835
• Log P: -2.1371925
• Molar Refractivity: 37.19 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%