tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C20H28F6O4 — CID 21020843

IUPACtert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C(C)(CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C20H28F6O4/c1-10-11-7-13(12(10)9-17(5,14(27)29-6)19(21,22)23)18(8-11,20(24,25)26)15(28)30-16(2,3)4/h10-13H,7-9H2,1-6H3
InChIKeyXTSVVDVIMNTHHL-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.30
Rot. Bonds4

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

tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21020843) has the molecular formula C20H28F6O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21020843
Molecular FormulaC20H28F6O4
Molecular Weight446.43 g/mol
Exact Mass446.19
IUPAC Nametert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C(C)(CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C20H28F6O4/c1-10-11-7-13(12(10)9-17(5,14(27)29-6)19(21,22)23)18(8-11,20(24,25)26)15(28)30-16(2,3)4/h10-13H,7-9H2,1-6H3
InChIKeyXTSVVDVIMNTHHL-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-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

Related Compounds

rac-methyl (1R,2R,4S)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 165941625
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
CID 20587146
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
Tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20743950
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756276
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296
Methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate
CID 20759718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21020843) is tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C(C)(CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XTSVVDVIMNTHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O4/c1-10-11-7-13(12(10)9-17(5,14(27)29-6)19(21,22)23)18(8-11,20(24,25)26)15(28)30-16(2,3)4/h10-13H,7-9H2,1-6H3.
What are the key properties of tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21020843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).