2,2,2-trifluoroethyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate

• ChemBase ID: 252149
• Molecular Formular: C10H15F3N2O3
• Molecular Mass: 268.2329096
• Monoisotopic Mass: 268.10347701
• SMILES: N1(C(=O)CCC1)CCCNC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCCN1CCCC1=O
• InChI: InChI=1S/C10H15F3N2O3/c11-10(12,13)7-18-9(17)14-4-2-6-15-5-1-3-8(15)16/h1-7H2,(H,14,17)
• InChIKey: UQYJGZRPKZBSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-(2-oxopyrrolidin-1-yl)propylcarbamate

Database IDs

• MDL Number: MFCD08239612
• PubChem SID: 164308059
• PubChem CID: 9167275

CALCULATED PROPERTIES

• Acid pKa: 12.640079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30027625
• LogD (pH = 7.4): 0.30027446
• Log P: 0.30027667
• Molar Refractivity: 56.4873 cm^3
• Polarizability: 21.187288 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%