ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

• ChemBase ID: 291000
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: O=C(C1CN(Cc2ccccc2)CC1C(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C1CN(CC1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
• InChIKey: SJIVVBIUXVKZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
• Synonyms: Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

Database IDs

• CAS Number: 913744-78-2
• PubChem SID: 180676531
• PubChem CID: 18388374

CALCULATED PROPERTIES

• Acid pKa: 18.015265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3792827
• LogD (pH = 7.4): 2.1411188
• Log P: 2.7744956
• Molar Refractivity: 72.9978 cm^3
• Polarizability: 27.719261 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%