[(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 800193
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(O)[C@H]1CNC[C@@H]1c1c(c(ccc1)OC)OC
• Canonical SMILES: COc1c([C@H]2CNC[C@@H]2CO)cccc1OC
• InChI: InChI=1S/C13H19NO3/c1-16-12-5-3-4-10(13(12)17-2)11-7-14-6-9(11)8-15/h3-5,9,11,14-15H,6-8H2,1-2H3/t9-,11+/m1/s1
• InChIKey: OQWIFBRASNDNDE-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.40958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8669093
• LogD (pH = 7.4): -2.4534578
• Log P: 0.3662042
• Molar Refractivity: 66.0289 cm^3
• Polarizability: 25.912315 Å^3

PROPERTIES

Product Information

• Purity: >97%ee