tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C22H33F3O5 — CID 23399655

IUPACtert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCOC(=O)C(C)(CC1OC2C(CC1C)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F
InChIInChI=1S/C22H33F3O5/c1-11-7-13-12-8-14(15(9-12)18(26)30-20(2,3)4)17(13)29-16(11)10-21(5,19(27)28-6)22(23,24)25/h11-17H,7-10H2,1-6H3
InChIKeyIVHPIDCJUNJIPM-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 23399655) has the molecular formula C22H33F3O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID23399655
Molecular FormulaC22H33F3O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Nametert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCOC(=O)C(C)(CC1OC2C(CC1C)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F
InChIInChI=1S/C22H33F3O5/c1-11-7-13-12-8-14(15(9-12)18(26)30-20(2,3)4)17(13)29-16(11)10-21(5,19(27)28-6)22(23,24)25/h11-17H,7-10H2,1-6H3
InChIKeyIVHPIDCJUNJIPM-UHFFFAOYSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 23399655) is tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is COC(=O)C(C)(CC1OC2C(CC1C)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is IVHPIDCJUNJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3O5/c1-11-7-13-12-8-14(15(9-12)18(26)30-20(2,3)4)17(13)29-16(11)10-21(5,19(27)28-6)22(23,24)25/h11-17H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 23399655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).