3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane

C13H24FNO2S — CID 106735920

IUPAC3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)S(=O)(=O)CCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C13H24FNO2S/c1-12(2,3)18(16,17)7-6-13(14)8-10-4-5-11(9-13)15-10/h10-11,15H,4-9H2,1-3H3
InChIKeyZRUQKISCYVJNNM-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.21
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane

3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane (PubChem CID 106735920) has the molecular formula C13H24FNO2S and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
PubChem CID106735920
Molecular FormulaC13H24FNO2S
Molecular Weight277.40 g/mol
Exact Mass277.15
IUPAC Name3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)S(=O)(=O)CCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C13H24FNO2S/c1-12(2,3)18(16,17)7-6-13(14)8-10-4-5-11(9-13)15-10/h10-11,15H,4-9H2,1-3H3
InChIKeyZRUQKISCYVJNNM-UHFFFAOYSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 105156305
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 105156428
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 105156458
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine
CID 105174416
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-methylhexan-2-amine
CID 105174443
2-[Fluoro-(3-methylsulfonylcyclohexyl)methyl]piperidine
CID 106635090
2-[Fluoro-(3-methylsulfonylcyclohexyl)methyl]pyrrolidine
CID 106640581
3-Fluoro-3-(2-propylsulfonylethyl)-8-azabicyclo[3.2.1]octane
CID 106735919
3-(2-Ethylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 106735921

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane (CID 106735920) is 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane is CC(C)(C)S(=O)(=O)CCC1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
The InChIKey is ZRUQKISCYVJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO2S/c1-12(2,3)18(16,17)7-6-13(14)8-10-4-5-11(9-13)15-10/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane?
3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane has a molecular weight of 277.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 106735920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).