tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate

C31H44F6O4 — CID 58602193

IUPACtert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1CCC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C31H44F6O4/c1-16-19-14-23(29(15-19,31(35,36)37)25(39)40-26(2,3)4)22(16)7-8-27(5,30(32,33)34)24(38)41-28(6)20-10-17-9-18(12-20)13-21(28)11-17/h16-23H,7-15H2,1-6H3
InChIKeyIOVTZTWYODOVKO-UHFFFAOYSA-N
MW594.68 g/mol
LogP8.28
Rot. Bonds6

About tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58602193) has the molecular formula C31H44F6O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58602193
Molecular FormulaC31H44F6O4
Molecular Weight594.68 g/mol
Exact Mass594.31
IUPAC Nametert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1CCC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C31H44F6O4/c1-16-19-14-23(29(15-19,31(35,36)37)25(39)40-26(2,3)4)22(16)7-8-27(5,30(32,33)34)24(38)41-28(6)20-10-17-9-18(12-20)13-21(28)11-17/h16-23H,7-15H2,1-6H3
InChIKeyIOVTZTWYODOVKO-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate
CID 21020805
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020823
Tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21020841
Tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020842
[3,5-Dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063633
(5,7-Dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063643
(5-Hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063651
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 23405560
(2-Methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
CID 23542947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 58602193) is tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1CCC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IOVTZTWYODOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F6O4/c1-16-19-14-23(29(15-19,31(35,36)37)25(39)40-26(2,3)4)22(16)7-8-27(5,30(32,33)34)24(38)41-28(6)20-10-17-9-18(12-20)13-21(28)11-17/h16-23H,7-15H2,1-6H3.
What are the key properties of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 594.68 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-(trifluoromethyl)-6-[4,4,4-trifluoro-3-methyl-3-[(2-methyl-2-adamantyl)oxycarbonyl]butyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58602193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).