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

C8H9FO3 — CID 90383829

IUPACmethyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(F)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H9FO3/c1-11-7(10)8(9)4-5-2-3-6(8)12-5/h2-3,5-6H,4H2,1H3/t5-,6+,8+/m0/s1
InChIKeyRUZHSCWVJRHAOZ-SHYZEUOFSA-N
MW172.16 g/mol
LogP0.60
Rot. Bonds1

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

methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 90383829) has the molecular formula C8H9FO3 and a molecular weight of 172.16 g/mol. Its IUPAC name is methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID90383829
Molecular FormulaC8H9FO3
Molecular Weight172.16 g/mol
Exact Mass172.05
IUPAC Namemethyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(F)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H9FO3/c1-11-7(10)8(9)4-5-2-3-6(8)12-5/h2-3,5-6H,4H2,1H3/t5-,6+,8+/m0/s1
InChIKeyRUZHSCWVJRHAOZ-SHYZEUOFSA-N
XLogP0.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.60
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 methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 90383829) is methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@]1(F)C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RUZHSCWVJRHAOZ-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H9FO3/c1-11-7(10)8(9)4-5-2-3-6(8)12-5/h2-3,5-6H,4H2,1H3/t5-,6+,8+/m0/s1.
What are the key properties of methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 172.16 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 90383829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).