2-(pyrrolidin-1-yl)propanoic acid

• ChemBase ID: 24651
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(C(C(=O)O)C)CCCC1
• Canonical SMILES: CC(C(=O)O)N1CCCC1
• InChI: InChI=1S/C7H13NO2/c1-6(7(9)10)8-4-2-3-5-8/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: HAEBOIOLDSOIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)propanoic acid
• Synonyms: 2-Pyrrolidin-1-ylpropanoic acid

Database IDs

• CAS Number: 123912-78-7
• MDL Number: MFCD05237232
• PubChem SID: 160987958
• PubChem CID: 3157177

CALCULATED PROPERTIES

• Acid pKa: 1.8530291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0880206
• LogD (pH = 7.4): -2.0881612
• Log P: -2.087971
• Molar Refractivity: 38.1076 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false