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

• ChemBase ID: 261565
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CC(=O)O)C(CCC1C)C
• Canonical SMILES: CC1CCC(N1CC(=O)O)C
• InChI: InChI=1S/C8H15NO2/c1-6-3-4-7(2)9(6)5-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
• InChIKey: OASXJQXXBOTLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912924
• PubChem SID: 164317475
• PubChem CID: 21332271

CALCULATED PROPERTIES

• Acid pKa: 1.9493781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8237206
• LogD (pH = 7.4): -1.8237354
• Log P: -1.8236544
• Molar Refractivity: 42.4513 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.816

Product Information

• Purity: 95%