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

C21H30F6O4 — CID 58602197

IUPACtert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C(C)(CCC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C21H30F6O4/c1-11-12-9-14(13(11)7-8-18(5,15(28)30-6)20(22,23)24)19(10-12,21(25,26)27)16(29)31-17(2,3)4/h11-14H,7-10H2,1-6H3
InChIKeyKYAHBTVHSRBNSK-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.69
Rot. Bonds5

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

tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58602197) has the molecular formula C21H30F6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58602197
Molecular FormulaC21H30F6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Nametert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C(C)(CCC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C21H30F6O4/c1-11-12-9-14(13(11)7-8-18(5,15(28)30-6)20(22,23)24)19(10-12,21(25,26)27)16(29)31-17(2,3)4/h11-14H,7-10H2,1-6H3
InChIKeyKYAHBTVHSRBNSK-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58602197) is tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C(C)(CCC1C(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-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KYAHBTVHSRBNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O4/c1-11-12-9-14(13(11)7-8-18(5,15(28)30-6)20(22,23)24)19(10-12,21(25,26)27)16(29)31-17(2,3)4/h11-14H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-6-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 5.69, 5 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-(4,4,4-trifluoro-3-methoxycarbonyl-3-methylbutyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58602197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).