3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane

C11H20FNO2S — CID 112564525

IUPAC3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)CCCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C11H20FNO2S/c1-16(14,15)6-2-5-11(12)7-9-3-4-10(8-11)13-9/h9-10,13H,2-8H2,1H3
InChIKeyPLTRUFLJNBUNOG-UHFFFAOYSA-N
MW249.35 g/mol
LogP1.43
Rot. Bonds4

About 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane

3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane (PubChem CID 112564525) has the molecular formula C11H20FNO2S and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane
PubChem CID112564525
Molecular FormulaC11H20FNO2S
Molecular Weight249.35 g/mol
Exact Mass249.12
IUPAC Name3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)CCCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C11H20FNO2S/c1-16(14,15)6-2-5-11(12)7-9-3-4-10(8-11)13-9/h9-10,13H,2-8H2,1H3
InChIKeyPLTRUFLJNBUNOG-UHFFFAOYSA-N
XLogP1.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane (CID 112564525) is 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane is CS(=O)(=O)CCCC1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is PLTRUFLJNBUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2S/c1-16(14,15)6-2-5-11(12)7-9-3-4-10(8-11)13-9/h9-10,13H,2-8H2,1H3.
What are the key properties of 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane?
3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 249.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(3-methylsulfonylpropyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112564525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).