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

• ChemBase ID: 282122
• Molecular Formular: C10H16F3NO3
• Molecular Mass: 255.2341496
• Monoisotopic Mass: 255.10822804
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H16F3NO3/c1-8(2,3)17-7(15)14-5-4-9(16,6-14)10(11,12)13/h16H,4-6H2,1-3H3
• InChIKey: LTDRQRZCMHBRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990772
• PubChem SID: 180667653
• PubChem CID: 50986427

CALCULATED PROPERTIES

• Acid pKa: 10.830927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2272774
• LogD (pH = 7.4): 1.2271186
• Log P: 1.2272794
• Molar Refractivity: 53.8871 cm^3
• Polarizability: 20.530819 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%