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

• ChemBase ID: 800228
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C(O)[C@H]1CNC[C@@H]1C=Cc1ccccc1
• Canonical SMILES: OC[C@H]1CNC[C@@H]1C=Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-10-13-9-14-8-12(13)7-6-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2/t12-,13+/m0/s1
• InChIKey: GXCKNWNELXVGFP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.410789
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9477253
• LogD (pH = 7.4): -1.768761
• Log P: 1.2914624
• Molar Refractivity: 63.4211 cm^3
• Polarizability: 24.498892 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee