[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 52605
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: [C@H]1(CN(CC1)[C@@H](c1ccccc1)C)CO
• Canonical SMILES: OC[C@H]1CCN(C1)[C@@H](c1ccccc1)C
• InChI: InChI=1S/C13H19NO/c1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15/h2-6,11-12,15H,7-10H2,1H3/t11-,12+/m1/s1
• InChIKey: RQTYGPRJDFTUGU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol
• Synonyms: ((S)-1-((R)-1-Phenylethyl)pyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 109960-55-6
• MDL Number: MFCD12828252
• PubChem SID: 162057368
• PubChem CID: 13772859

CALCULATED PROPERTIES

• Acid pKa: 15.42924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7110251
• LogD (pH = 7.4): -0.54528385
• Log P: 1.706866
• Molar Refractivity: 62.862 cm^3
• Polarizability: 24.654484 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%