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

• ChemBase ID: 800233
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C(O)[C@@H]1CNC[C@H]1CCc1ccccc1
• Canonical SMILES: OC[C@@H]1CNC[C@H]1CCc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-10-13-9-14-8-12(13)7-6-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12-,13+/m1/s1
• InChIKey: WDUGVSUMWZIGEH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.420953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6691064
• LogD (pH = 7.4): -1.522423
• Log P: 1.5706841
• Molar Refractivity: 62.3045 cm^3
• Polarizability: 24.579096 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee