[(2S,4R)-4-phenylpyrrolidin-2-yl]methanol

• ChemBase ID: 799021
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(O)[C@H]1NC[C@H](C1)c1ccccc1
• Canonical SMILES: OC[C@H]1NC[C@H](C1)c1ccccc1
• InChI: InChI=1S/C11H15NO/c13-8-11-6-10(7-12-11)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11-/m0/s1
• InChIKey: UPFJXKBPHMWMDW-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-phenylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-phenylpyrrolidin-2-yl]methanol
• Synonyms: ((2S,4R)-4-phenylpyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

• Acid pKa: 15.119645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1527176
• LogD (pH = 7.4): -1.7688512
• Log P: 1.0813608
• Molar Refractivity: 52.7635 cm^3
• Polarizability: 20.885752 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%