tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C27H37F9O3 — CID 59533698

IUPACtert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C27H37F9O3/c1-12-15-8-20(23(10-15,25(28,29)30)21(37)39-22(3,4)5)19(12)9-18-13(2)17-7-14(18)6-16(17)11-24(38,26(31,32)33)27(34,35)36/h12-20,38H,6-11H2,1-5H3
InChIKeyLAVWXFPBTJGCLG-UHFFFAOYSA-N
MW580.57 g/mol
LogP7.71
Rot. Bonds5

About tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59533698) has the molecular formula C27H37F9O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59533698
Molecular FormulaC27H37F9O3
Molecular Weight580.57 g/mol
Exact Mass580.26
IUPAC Nametert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C27H37F9O3/c1-12-15-8-20(23(10-15,25(28,29)30)21(37)39-22(3,4)5)19(12)9-18-13(2)17-7-14(18)6-16(17)11-24(38,26(31,32)33)27(34,35)36/h12-20,38H,6-11H2,1-5H3
InChIKeyLAVWXFPBTJGCLG-UHFFFAOYSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59533698) is tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LAVWXFPBTJGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F9O3/c1-12-15-8-20(23(10-15,25(28,29)30)21(37)39-22(3,4)5)19(12)9-18-13(2)17-7-14(18)6-16(17)11-24(38,26(31,32)33)27(34,35)36/h12-20,38H,6-11H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 580.57 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59533698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).