3-(pyrrolidin-1-yl)butanoic acid

• ChemBase ID: 308067
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(C(=O)O)C(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-7(6-8(10)11)9-4-2-3-5-9/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: OVWPFTZHEITDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)butanoic acid
• Synonyms: 3-(1-pyrrolidinyl)butanoic acid

Database IDs

• MDL Number: MFCD09971252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.012181
• LogD (pH = 7.4): -2.0034492
• Log P: -2.0033917
• Molar Refractivity: 42.7319 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2