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

C10H11F3O3 — CID 71501966

IUPACethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H11F3O3/c1-2-15-9(14)7-5-3-4-6(16-5)8(7)10(11,12)13/h3-8H,2H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyDXXZUKJBQGYIAL-LXGUWJNJSA-N
MW236.19 g/mol
LogP1.68
Rot. Bonds2

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

ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 71501966) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID71501966
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Nameethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H11F3O3/c1-2-15-9(14)7-5-3-4-6(16-5)8(7)10(11,12)13/h3-8H,2H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyDXXZUKJBQGYIAL-LXGUWJNJSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.68
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 ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 71501966) is ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DXXZUKJBQGYIAL-LXGUWJNJSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-2-15-9(14)7-5-3-4-6(16-5)8(7)10(11,12)13/h3-8H,2H2,1H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 71501966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).