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

C11H14F2O3 — CID 134965497

IUPACethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)[C@H]2O[C@@H]1C=C2C
InChIInChI=1S/C11H14F2O3/c1-3-15-11(14)7-6-4-5(2)9(16-6)8(7)10(12)13/h4,6-10H,3H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyHFPLRZVKADXONN-XAVMHZPKSA-N
MW232.23 g/mol
LogP1.77
Rot. Bonds3

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

ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134965497) has the molecular formula C11H14F2O3 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134965497
Molecular FormulaC11H14F2O3
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)[C@H]2O[C@@H]1C=C2C
InChIInChI=1S/C11H14F2O3/c1-3-15-11(14)7-6-4-5(2)9(16-6)8(7)10(12)13/h4,6-10H,3H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyHFPLRZVKADXONN-XAVMHZPKSA-N
XLogP1.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.77
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 (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134965497) is ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)F)[C@H]2O[C@@H]1C=C2C.
What is the InChIKey of ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HFPLRZVKADXONN-XAVMHZPKSA-N. The full InChI is InChI=1S/C11H14F2O3/c1-3-15-11(14)7-6-4-5(2)9(16-6)8(7)10(12)13/h4,6-10H,3H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,4R)-3-(difluoromethyl)-5-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134965497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).