[(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 800043
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(O)[C@@H]1CNC[C@H]1c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1cccc(c1)C
• InChI: InChI=1S/C12H17NO/c1-9-3-2-4-10(5-9)12-7-13-6-11(12)8-14/h2-5,11-14H,6-8H2,1H3/t11-,12-/m0/s1
• InChIKey: XXOFLUSHPQSGFW-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3S,4R)-4-m-tolylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 1186647-76-6

CALCULATED PROPERTIES

• Acid pKa: 15.4097185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0414364
• LogD (pH = 7.4): -1.7388322
• Log P: 1.1949681
• Molar Refractivity: 58.1437 cm^3
• Polarizability: 22.65148 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee