2-methyl-3-(pyrrolidin-1-yl)propanoic acid

• ChemBase ID: 309034
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(C(=O)O)(CN1CCCC1)C
• Canonical SMILES: CC(C(=O)O)CN1CCCC1
• InChI: InChI=1S/C8H15NO2/c1-7(8(10)11)6-9-4-2-3-5-9/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: SJQNPHPIINSWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(pyrrolidin-1-yl)propanoic acid
• Synonyms: 2-methyl-3-(1-pyrrolidinyl)propanoic acid

Database IDs

• MDL Number: MFCD11053019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8850908
• LogD (pH = 7.4): -1.8770659
• Log P: -1.876982
• Molar Refractivity: 42.8876 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2