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

• ChemBase ID: 800199
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(O)[C@@H]1CNC[C@H]1c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H19NO3/c1-16-12-4-3-9(5-13(12)17-2)11-7-14-6-10(11)8-15/h3-5,10-11,14-15H,6-8H2,1-2H3/t10-,11-/m0/s1
• InChIKey: KGTPWWURFCLKFA-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.409716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8692122
• LogD (pH = 7.4): -2.5301504
• Log P: 0.3662042
• Molar Refractivity: 66.0289 cm^3
• Polarizability: 25.910793 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee