1-[(benzyloxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

• ChemBase ID: 247680
• Molecular Formular: C13H14FNO4
• Molecular Mass: 267.2529632
• Monoisotopic Mass: 267.09068615
• SMILES: C1(CN(C(=O)OCc2ccccc2)CC1)(C(=O)O)F
• Canonical SMILES: O=C(N1CCC(C1)(F)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H14FNO4/c14-13(11(16)17)6-7-15(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
• InChIKey: ASWSLWVUHJVOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
• Synonyms: 1-[(benzyloxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 164303590
• PubChem CID: 71758280

CALCULATED PROPERTIES

• Acid pKa: 3.6092591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27027497
• LogD (pH = 7.4): -1.7236359
• Log P: 1.6161501
• Molar Refractivity: 63.7867 cm^3
• Polarizability: 24.738853 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%