5-methylpyrrolidin-3-ol

• ChemBase ID: 240278
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1C(CC(C1)O)C
• Canonical SMILES: OC1CNC(C1)C
• InChI: InChI=1S/C5H11NO/c1-4-2-5(7)3-6-4/h4-7H,2-3H2,1H3
• InChIKey: AGTDSFXRPBMMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrrolidin-3-ol
• IUPAC Traditional name: 5-methylpyrrolidin-3-ol
• Synonyms: 5-methylpyrrolidin-3-ol

Database IDs

• MDL Number: MFCD19665354
• PubChem SID: 164296188
• PubChem CID: 21973779

CALCULATED PROPERTIES

• Acid pKa: 14.8485565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7552981
• LogD (pH = 7.4): -3.4801407
• Log P: -0.5182036
• Molar Refractivity: 27.9711 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%