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

• ChemBase ID: 308609
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(N1CCCC1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(N1CCCC1)(C)C
• InChI: InChI=1S/C8H15NO2/c1-8(2,7(10)11)9-5-3-4-6-9/h3-6H2,1-2H3,(H,10,11)
• InChIKey: KBRCMVKZAFOGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898403-15-1
• MDL Number: MFCD05230475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6553587
• LogD (pH = 7.4): -1.6553823
• Log P: -1.6552993
• Molar Refractivity: 42.8209 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2