2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H14FNO3 — CID 114084849

IUPAC2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cncc(F)c2)CC2CCC1O2
InChIInChI=1S/C13H14FNO3/c14-9-3-8(6-15-7-9)4-13(12(16)17)5-10-1-2-11(13)18-10/h3,6-7,10-11H,1-2,4-5H2,(H,16,17)
InChIKeyDZRUAQAPJBAPTD-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.79
Rot. Bonds3

About 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114084849) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114084849
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cncc(F)c2)CC2CCC1O2
InChIInChI=1S/C13H14FNO3/c14-9-3-8(6-15-7-9)4-13(12(16)17)5-10-1-2-11(13)18-10/h3,6-7,10-11H,1-2,4-5H2,(H,16,17)
InChIKeyDZRUAQAPJBAPTD-UHFFFAOYSA-N
XLogP1.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

rac-(1R,4S,5S)-4-(5-fluoropyridin-3-yl)-2-oxabicyclo(2.1.1)hexane-5-carboxylic acid
CID 165999115
7-(3-Pyridin-3-yl-7-oxa-bicyclo[2.2.1]hept-2-yl)-heptanoic acid
CID 44295894
rac-(1R,4S,5S)-4-(4-methylpyridin-3-yl)-2-oxabicyclo(2.1.1)hexane-5-carboxylic acid
CID 165985405
(A+/-)-Methyl-4-(5-fluoropyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylate
CID 168267557
5-Fluoro-3-hydroxy-5-phenyl-5-pyridin-3-ylpentanoic acid
CID 68957237
1-[5-Fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
CID 166863577
rac-(1R,4S,5S)-4-(pyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 165797370
(A+/-)-4-(4-Methylpyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 168267554
(A+/-)-Methyl-4-(5-methylpyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylate
CID 168267555
(A+/-)-(5-Methylpyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 168267556
(5-Fluoro-3-pyridinyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 64188014
2-(5-Fluoro-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 81009191

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 114084849) is 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(Cc2cncc(F)c2)CC2CCC1O2.
What is the InChIKey of 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DZRUAQAPJBAPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-9-3-8(6-15-7-9)4-13(12(16)17)5-10-1-2-11(13)18-10/h3,6-7,10-11H,1-2,4-5H2,(H,16,17).
What are the key properties of 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114084849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).