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

• ChemBase ID: 800181
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(O)[C@H]1CNC[C@@H]1c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1CNC[C@@H]1c1ccc(cc1)OC
• InChI: InChI=1S/C12H17NO2/c1-15-11-4-2-9(3-5-11)12-7-13-6-10(12)8-14/h2-5,10,12-14H,6-8H2,1H3/t10-,12-/m1/s1
• InChIKey: RLEHVECIWDMFJT-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260613-79-3

CALCULATED PROPERTIES

• Acid pKa: 15.4097185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7121081
• LogD (pH = 7.4): -2.3935843
• Log P: 0.5238755
• Molar Refractivity: 59.5657 cm^3
• Polarizability: 23.389368 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee