tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate

• ChemBase ID: 282150
• Molecular Formular: C15H24F3NO3
• Molecular Mass: 323.3511696
• Monoisotopic Mass: 323.17082829
• SMILES: C1(C(F)(F)F)(C2CC(NC(=O)OC(C)(C)C)CC1CCC2)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2CCCC(C1)C2(O)C(F)(F)F
• InChI: InChI=1S/C15H24F3NO3/c1-13(2,3)22-12(20)19-11-7-9-5-4-6-10(8-11)14(9,21)15(16,17)18/h9-11,21H,4-8H2,1-3H3,(H,19,20)
• InChIKey: BOFSILUSRBBRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate
• Synonyms: tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate

Database IDs

• MDL Number: MFCD19442745
• PubChem SID: 180667681
• PubChem CID: 50986474

CALCULATED PROPERTIES

• Acid pKa: 10.999286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8688426
• LogD (pH = 7.4): 2.8687348
• Log P: 2.8688438
• Molar Refractivity: 74.5572 cm^3
• Polarizability: 28.82733 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%