tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H15F3O3 — CID 134980308

IUPACtert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H15F3O3/c1-11(2,3)18-10(16)8-6-4-5-7(17-6)9(8)12(13,14)15/h4-9H,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyJMZHBNQSBQLCOZ-KDXUFGMBSA-N
MW264.24 g/mol
LogP2.46
Rot. Bonds1

About tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134980308) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134980308
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Nametert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H15F3O3/c1-11(2,3)18-10(16)8-6-4-5-7(17-6)9(8)12(13,14)15/h4-9H,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyJMZHBNQSBQLCOZ-KDXUFGMBSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134980308) is tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)[C@H]1[C@@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JMZHBNQSBQLCOZ-KDXUFGMBSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-11(2,3)18-10(16)8-6-4-5-7(17-6)9(8)12(13,14)15/h4-9H,1-3H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134980308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).