(3R,4R)-4-[(E)-2-phenylethenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 800227
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N1C[C@@H]([C@H](C1)/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13(16)12-9-14-8-11(12)7-6-10-4-2-1-3-5-10/h1-7,11-12,14H,8-9H2,(H,15,16)/b7-6+/t11-,12-/m0/s1
• InChIKey: ZEMVHUUJJVUEBU-KZQRZKTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[(E)-2-phenylethenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-4-[(E)-2-phenylethenyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4R,E)-4-styrylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.7196624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7771328
• LogD (pH = 7.4): -0.77134377
• Log P: -0.77142173
• Molar Refractivity: 63.2055 cm^3
• Polarizability: 24.35847 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee