4-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 272221
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(C(=O)O)C(CNC1)C
• Canonical SMILES: CC1CNCC1C(=O)O
• InChI: InChI=1S/C6H11NO2/c1-4-2-7-3-5(4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)
• InChIKey: FLYSYPZJEXSTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-methylpyrrolidine-3-carboxylic acid
• Synonyms: 4-methylpyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03788467
• PubChem SID: 164328131
• PubChem CID: 4122651

CALCULATED PROPERTIES

• Acid pKa: 3.7565463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5213735
• LogD (pH = 7.4): -2.515061
• Log P: -2.5151446
• Molar Refractivity: 32.7919 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.239

Product Information

• Purity: 95%