2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase ID: 244428
• Molecular Formular: C13H15F3N2O4
• Molecular Mass: 320.2644096
• Monoisotopic Mass: 320.09839163
• SMILES: N1(C(=O)OCC(F)(F)F)C(C(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCC(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C13H15F3N2O4/c14-13(15,16)8-22-12(20)18-5-1-4-10(18)11(19)17-7-9-3-2-6-21-9/h2-3,6,10H,1,4-5,7-8H2,(H,17,19)
• InChIKey: PQKSOBBFJRNPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 2-[(furan-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22628528
• PubChem SID: 164300338
• PubChem CID: 53574569

CALCULATED PROPERTIES

• Acid pKa: 11.413108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.288641
• LogD (pH = 7.4): 1.2886041
• Log P: 1.2886415
• Molar Refractivity: 68.4263 cm^3
• Polarizability: 25.804026 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%