tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate

• ChemBase ID: 282149
• Molecular Formular: C14H22F3NO3
• Molecular Mass: 309.3245896
• Monoisotopic Mass: 309.15517823
• SMILES: C1(C(F)(F)F)(C2CC(NC(=O)OC(C)(C)C)CC1CC2)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2CCC(C1)C2(O)C(F)(F)F
• InChI: InChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-10-6-8-4-5-9(7-10)13(8,20)14(15,16)17/h8-10,20H,4-7H2,1-3H3,(H,18,19)
• InChIKey: ZGJCKXWUDJUCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate
• Synonyms: tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate

Database IDs

• MDL Number: MFCD19442744
• PubChem SID: 180667680
• PubChem CID: 50986473

CALCULATED PROPERTIES

• Acid pKa: 10.998999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.424274
• LogD (pH = 7.4): 2.424166
• Log P: 2.4242752
• Molar Refractivity: 69.9562 cm^3
• Polarizability: 27.022713 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%