3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid

C17H19FO3 — CID 141398511

IUPAC3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)cc(O[C@@H]2C[C@@H]3CC[C@H]2C3)c1F
InChIInChI=1S/C17H19FO3/c18-16-13(17(19)20)7-12(10-3-4-10)8-15(16)21-14-6-9-1-2-11(14)5-9/h7-11,14H,1-6H2,(H,19,20)/t9-,11+,14-/m1/s1
InChIKeyQBWBJOTUYBTHDN-OLUVUFQESA-N
MW290.33 g/mol
LogP3.97
Rot. Bonds4

About 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid

3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 141398511) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID141398511
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)cc(O[C@@H]2C[C@@H]3CC[C@H]2C3)c1F
InChIInChI=1S/C17H19FO3/c18-16-13(17(19)20)7-12(10-3-4-10)8-15(16)21-14-6-9-1-2-11(14)5-9/h7-11,14H,1-6H2,(H,19,20)/t9-,11+,14-/m1/s1
InChIKeyQBWBJOTUYBTHDN-OLUVUFQESA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid (CID 141398511) is 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)cc(O[C@@H]2C[C@@H]3CC[C@H]2C3)c1F.
What is the InChIKey of 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is QBWBJOTUYBTHDN-OLUVUFQESA-N. The full InChI is InChI=1S/C17H19FO3/c18-16-13(17(19)20)7-12(10-3-4-10)8-15(16)21-14-6-9-1-2-11(14)5-9/h7-11,14H,1-6H2,(H,19,20)/t9-,11+,14-/m1/s1.
What are the key properties of 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid?
3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 290.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 141398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).