2-(2,5-dimethylpyrrolidin-1-yl)propanoic acid

• ChemBase ID: 263210
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(C(=O)O)C)C(CCC1C)C
• Canonical SMILES: CC(N1C(C)CCC1C)C(=O)O
• InChI: InChI=1S/C9H17NO2/c1-6-4-5-7(2)10(6)8(3)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)
• InChIKey: GQOWMXZFHLFMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylpyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrolidin-1-yl)propanoic acid
• Synonyms: 2-(2,5-dimethylpyrrolidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD13196013
• PubChem SID: 164319120
• PubChem CID: 45792273

CALCULATED PROPERTIES

• Acid pKa: 1.9867605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.255031
• LogD (pH = 7.4): -1.2549818
• Log P: -1.2549473
• Molar Refractivity: 46.9452 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.06

Product Information

• Purity: 95%