[(3S,4S)-4-(furan-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 800243
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(O)[C@@H]1CNC[C@H]1c1occc1
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccco1
• InChI: InChI=1S/C9H13NO2/c11-6-7-4-10-5-8(7)9-2-1-3-12-9/h1-3,7-8,10-11H,4-6H2/t7-,8+/m0/s1
• InChIKey: GLPRFENRPIOHIV-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-4-(furan-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-4-(furan-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: ((3S,4S)-4-(furan-2-yl)pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

• Acid pKa: 15.40608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5988753
• LogD (pH = 7.4): -3.0212991
• Log P: -0.37255737
• Molar Refractivity: 45.5486 cm^3
• Polarizability: 17.746607 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee