3-[2-(1-acetylpyrrolidin-2-yl)-6-methylpyridin-4-yl]propanoic acid

• ChemBase ID: 62774
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C(c2nc(cc(c2)CCC(=O)O)C)CCC1)C(=O)C
• Canonical SMILES: OC(=O)CCc1cc(C)nc(c1)C1CCCN1C(=O)C
• InChI: InChI=1S/C15H20N2O3/c1-10-8-12(5-6-15(19)20)9-13(16-10)14-4-3-7-17(14)11(2)18/h8-9,14H,3-7H2,1-2H3,(H,19,20)
• InChIKey: FNSJKWVENGXLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-acetylpyrrolidin-2-yl)-6-methylpyridin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(1-acetylpyrrolidin-2-yl)-6-methylpyridin-4-yl]propanoic acid
• Synonyms: 3-[2-(1-Acetyl-pyrrolidin-2-yl)-6-methyl-pyridin-4-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381719
• PubChem SID: 162028513
• PubChem CID: 66510103

CALCULATED PROPERTIES

• Acid pKa: 3.9857461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64215285
• LogD (pH = 7.4): -2.2657425
• Log P: -0.15640274
• Molar Refractivity: 73.9792 cm^3
• Polarizability: 28.778406 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false