tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

C19H29F3O3 — CID 23520726

IUPACtert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC1C1C2C(C)(C)OC1(C)C
InChIInChI=1S/C19H29F3O3/c1-15(2,3)24-14(23)18(19(20,21)22)9-10-8-11(18)13-12(10)16(4,5)25-17(13,6)7/h10-13H,8-9H2,1-7H3
InChIKeyVMEXBZRBABJSJQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 23520726) has the molecular formula C19H29F3O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID23520726
Molecular FormulaC19H29F3O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Nametert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC1C1C2C(C)(C)OC1(C)C
InChIInChI=1S/C19H29F3O3/c1-15(2,3)24-14(23)18(19(20,21)22)9-10-8-11(18)13-12(10)16(4,5)25-17(13,6)7/h10-13H,8-9H2,1-7H3
InChIKeyVMEXBZRBABJSJQ-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 23520726) is tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC1C1C2C(C)(C)OC1(C)C.
What is the InChIKey of tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is VMEXBZRBABJSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O3/c1-15(2,3)24-14(23)18(19(20,21)22)9-10-8-11(18)13-12(10)16(4,5)25-17(13,6)7/h10-13H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 23520726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).