1-[(2,2,2-trifluoroethoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 269545
• Molecular Formular: C8H10F3NO4
• Molecular Mass: 241.1645096
• Monoisotopic Mass: 241.05619247
• SMILES: N1(C(=O)OCC(F)(F)F)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H10F3NO4/c9-8(10,11)4-16-7(15)12-3-1-2-5(12)6(13)14/h5H,1-4H2,(H,13,14)
• InChIKey: LCFAZZGZAOLUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,2-trifluoroethoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(2,2,2-trifluoroethoxy)carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2,2,2-trifluoroethoxy)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14593923
• PubChem SID: 164325455
• PubChem CID: 50990537

CALCULATED PROPERTIES

• Acid pKa: 3.5040393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90060264
• LogD (pH = 7.4): -2.2869868
• Log P: 1.0871882
• Molar Refractivity: 44.7039 cm^3
• Polarizability: 17.069723 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%