diphenyl[(2S)-pyrrolidin-2-yl]methanol

• ChemBase ID: 799565
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: C(O)([C@H]1NCCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
• InChI: InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m0/s1
• InChIKey: OGCGXUGBDJGFFY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl[(2S)-pyrrolidin-2-yl]methanol
• IUPAC Traditional name: diphenyl(2S)-pyrrolidin-2-ylmethanol
• Synonyms: (S)-diphenyl(pyrrolidin-2-yl)methanol

Database IDs

• CAS Number: 112068-01-6

CALCULATED PROPERTIES

• Acid pKa: 12.901563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35732114
• LogD (pH = 7.4): 0.039381664
• Log P: 2.8763463
• Molar Refractivity: 77.1829 cm^3
• Polarizability: 30.58561 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%