[(3S)-1-benzylpyrrolidin-3-yl]methanol

• ChemBase ID: 289983
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: OC[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: OC[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m0/s1
• InChIKey: QPQQBJDSKDWQMJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S)-1-benzylpyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S)-1-benzylpyrrolidin-3-yl]methanol
• Synonyms: (S)-(1-Benzylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 78914-69-9
• PubChem SID: 180675514
• PubChem CID: 1514331

CALCULATED PROPERTIES

• Acid pKa: 15.429254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0631173
• LogD (pH = 7.4): -0.69352275
• Log P: 1.290291
• Molar Refractivity: 58.4432 cm^3
• Polarizability: 22.809 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%