3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid

C8H12FNO2 — CID 105435400

IUPAC3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCN(CC1)CC2F
InChIInChI=1S/C8H12FNO2/c9-6-5-10-3-1-8(6,2-4-10)7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyHYTOULYTSSLHTG-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.50
Rot. Bonds1

About 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid

3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 105435400) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID105435400
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCN(CC1)CC2F
InChIInChI=1S/C8H12FNO2/c9-6-5-10-3-1-8(6,2-4-10)7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyHYTOULYTSSLHTG-UHFFFAOYSA-N
XLogP0.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-1-azabicyclo[2.2.2]octane-4-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

4-hydroxy-1-azabicyclo[3.2.2]nonane-5-carboxylic acid
CID 84660141
(3-fluoro-1-azabicyclo[2.2.2]octan-4-yl)methanamine
CID 105431011
4-amino-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434470
1-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 21202810
1-azabicyclo[2.1.1]hexane-4-carboxylic acid
CID 153412459
(2S)-2-fluorocyclopropane-1,1-dicarboxylic acid
CID 93497127
4-(1-carboxycyclopropyl)piperidine-1-carboxylic acid
CID 174923939
1-(1-methylpiperidin-3-yl)cyclopropane-1-carboxylic acid
CID 82407097
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
4-fluoro-1-azabicyclo[2.2.1]heptan-3-ol
CID 138958561
trans-(1R,2R)-2-fluoro-1-hydroxycyclopentane-1-carboxylic acid
CID 119094489
(2R,6S)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 170356971

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid (CID 105435400) is 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid is O=C(O)C12CCN(CC1)CC2F.
What is the InChIKey of 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is HYTOULYTSSLHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c9-6-5-10-3-1-8(6,2-4-10)7(11)12/h6H,1-5H2,(H,11,12).
What are the key properties of 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid?
3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 173.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 105435400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).