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'}

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

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Related Compounds

dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 15313020
methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate
CID 130146474
(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
CID 101360974
tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 2-oxabicyclo[2.2.1]hept-5-ene-4-carboxylate
CID 150527286
ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate
CID 134965097
methyl 3-fluorodiazirine-3-carboxylate
CID 101357816
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate
CID 10726957
methyl (2S,3S,4aR,8aR)-7-fluoro-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
CID 11150854

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).