tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 235770
• Molecular Formular: C11H18F3NO3
• Molecular Mass: 269.2607296
• Monoisotopic Mass: 269.1238781
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)CC1)CO
• Canonical SMILES: OCC1(CCN(C1)C(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H18F3NO3/c1-9(2,3)18-8(17)15-5-4-10(6-15,7-16)11(12,13)14/h16H,4-7H2,1-3H3
• InChIKey: SDHBRGFJKCOGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD11848050
• PubChem SID: 164291680
• PubChem CID: 53404017

CALCULATED PROPERTIES

• Acid pKa: 14.787012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3227416
• LogD (pH = 7.4): 1.3227416
• Log P: 1.3227416
• Molar Refractivity: 58.8064 cm^3
• Polarizability: 22.317339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%