[(3S,4R)-4-phenylpyrrolidin-3-yl]methanol

• ChemBase ID: 799902
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(O)[C@@H]1CNC[C@H]1c1ccccc1
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C11H15NO/c13-8-10-6-12-7-11(10)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11-/m0/s1
• InChIKey: MMDOXIYRYUVGPQ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-phenylpyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4R)-4-phenylpyrrolidin-3-yl]methanol
• Synonyms: ((3S,4R)-4-phenylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 1260595-27-4

CALCULATED PROPERTIES

• Acid pKa: 15.4097185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5545638
• LogD (pH = 7.4): -2.240779
• Log P: 0.68154675
• Molar Refractivity: 53.1025 cm^3
• Polarizability: 20.88545 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee