methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C8H8BrFO3 — CID 148854174

IUPACmethyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2F
InChIInChI=1S/C8H8BrFO3/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7H,2H2,1H3/t3-,4+,7-/m0/s1
InChIKeyOYAMSLYZUSNVFY-XIVJJUGBSA-N
MW251.05 g/mol
LogP1.32
Rot. Bonds1

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

methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 148854174) has the molecular formula C8H8BrFO3 and a molecular weight of 251.05 g/mol. Its IUPAC name is methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID148854174
Molecular FormulaC8H8BrFO3
Molecular Weight251.05 g/mol
Exact Mass249.96
IUPAC Namemethyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2F
InChIInChI=1S/C8H8BrFO3/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7H,2H2,1H3/t3-,4+,7-/m0/s1
InChIKeyOYAMSLYZUSNVFY-XIVJJUGBSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 148854174) is methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2F.
What is the InChIKey of methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is OYAMSLYZUSNVFY-XIVJJUGBSA-N. The full InChI is InChI=1S/C8H8BrFO3/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7H,2H2,1H3/t3-,4+,7-/m0/s1.
What are the key properties of methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 251.05 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 148854174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).