(3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 799941
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: N1C[C@@H]([C@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1)F
• InChI: InChI=1S/C11H12FNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m1/s1
• InChIKey: YXKAESVIGMPPNB-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1330830-35-7(relative)

CALCULATED PROPERTIES

• Acid pKa: 3.205959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2402563
• LogD (pH = 7.4): -1.2385896
• Log P: -1.2385409
• Molar Refractivity: 53.1033 cm^3
• Polarizability: 20.544619 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee