tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate

C25H38F6O3 — CID 163615215

About tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate

tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate (PubChem CID 163615215) has the molecular formula C25H38F6O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate
• PubChem CID: 163615215
• Molecular Formula: C25H38F6O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.27
• IUPAC Name: tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate
• SMILES: CC1CC(C(=O)OC(C)(C)C)C(C)(CC2C(C)C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)C1
• InChI: InChI=1S/C25H38F6O3/c1-13-7-19(20(32)34-21(3,4)5)22(6,10-13)12-18-14(2)15-8-16(17(18)9-15)11-23(33,24(26,27)28)25(29,30)31/h13-19,33H,7-12H2,1-6H3
• InChIKey: HJJPTTVRUUXQIW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate?

The IUPAC name of tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate (CID 163615215) is tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate?

The canonical SMILES for tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate is CC1CC(C(=O)OC(C)(C)C)C(C)(CC2C(C)C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)C1.

What is the InChIKey of tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate?

The InChIKey is HJJPTTVRUUXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F6O3/c1-13-7-19(20(32)34-21(3,4)5)22(6,10-13)12-18-14(2)15-8-16(17(18)9-15)11-23(33,24(26,27)28)25(29,30)31/h13-19,33H,7-12H2,1-6H3.

What are the key properties of tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate?

tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 163615215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).