1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 279696
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: N1(C(C(=O)O)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C12H14FNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)
• InChIKey: HUJIRQKJJFAXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444785
• PubChem SID: 164335606
• PubChem CID: 3937504

CALCULATED PROPERTIES

• Acid pKa: 1.3825866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57643026
• LogD (pH = 7.4): -0.5817529
• Log P: -0.5764428
• Molar Refractivity: 58.188 cm^3
• Polarizability: 22.372892 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%