2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H17NO3 — CID 79426066

IUPAC2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CC2CCC1O2
InChIInChI=1S/C14H17NO3/c16-13(17)14(8-11-3-4-12(14)18-11)6-5-10-2-1-7-15-9-10/h1-2,7,9,11-12H,3-6,8H2,(H,16,17)
InChIKeySXGBUUFVWPNOTJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.04
Rot. Bonds4

About 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79426066) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79426066
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CC2CCC1O2
InChIInChI=1S/C14H17NO3/c16-13(17)14(8-11-3-4-12(14)18-11)6-5-10-2-1-7-15-9-10/h1-2,7,9,11-12H,3-6,8H2,(H,16,17)
InChIKeySXGBUUFVWPNOTJ-UHFFFAOYSA-N
XLogP2.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79426066) is 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(CCc2cccnc2)CC2CCC1O2.
What is the InChIKey of 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SXGBUUFVWPNOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(17)14(8-11-3-4-12(14)18-11)6-5-10-2-1-7-15-9-10/h1-2,7,9,11-12H,3-6,8H2,(H,16,17).
What are the key properties of 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79426066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).