2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H13FO3 — CID 80696917

IUPAC2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCF)CC2CCC1O2
InChIInChI=1S/C9H13FO3/c10-4-3-9(8(11)12)5-6-1-2-7(9)13-6/h6-7H,1-5H2,(H,11,12)
InChIKeyUJBDIOARBPWLKI-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.37
Rot. Bonds3

About 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 80696917) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID80696917
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCF)CC2CCC1O2
InChIInChI=1S/C9H13FO3/c10-4-3-9(8(11)12)5-6-1-2-7(9)13-6/h6-7H,1-5H2,(H,11,12)
InChIKeyUJBDIOARBPWLKI-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Endothall
CID 168842
rel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid
CID 121475
3,6-endo-Oxohexahydrophthalic acid
CID 3225
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (endo,exo)-
CID 166776
Cantharidic_acid
CID 2544
rac-(1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170021
7-Oxabicyclo(2.2.1)heptane-2-carboxylic acid, exo-
CID 170022
Endothal monohydrate
CID 23615703
CID 44265046
CID 44265046
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 2-methyl-, (exo,exo)-
CID 3080170
7-Oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13614306
(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21824483

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 80696917) is 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(CCF)CC2CCC1O2.
What is the InChIKey of 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UJBDIOARBPWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c10-4-3-9(8(11)12)5-6-1-2-7(9)13-6/h6-7H,1-5H2,(H,11,12).
What are the key properties of 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 188.20 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 80696917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).