8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane

C13H25NO2S — CID 167170552

IUPAC8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane
SMILESCCC(C)(C)C1C2CCC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C13H25NO2S/c1-5-13(2,3)12-10-6-7-11(12)9-14(8-10)17(4,15)16/h10-12H,5-9H2,1-4H3
InChIKeyYSUZMMJFRAFITP-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.34
Rot. Bonds3

About 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane

8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane (PubChem CID 167170552) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane
PubChem CID167170552
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane
SMILESCCC(C)(C)C1C2CCC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C13H25NO2S/c1-5-13(2,3)12-10-6-7-11(12)9-14(8-10)17(4,15)16/h10-12H,5-9H2,1-4H3
InChIKeyYSUZMMJFRAFITP-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylbutan-2-yl)-1-methylsulfonylpiperidine
CID 146550207
4-methylsulfonyl-4-azatricyclo[5.2.2.02,6]undecane
CID 154841529
1-(2,2-dimethylbutyl)-4-methylsulfonylpiperazine
CID 134590740
3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 137394146
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
3-methylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370740
3-(5-methyldodecan-5-yl)-1-methylsulfonylazetidine
CID 134420427
3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
CID 79622675
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
2-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
CID 79621958
3-methylsulfonyl-3-azabicyclo[3.3.1]nonane
CID 130479813

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane (CID 167170552) is 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane is CCC(C)(C)C1C2CCC1CN(S(C)(=O)=O)C2.
What is the InChIKey of 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane?
The InChIKey is YSUZMMJFRAFITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-5-13(2,3)12-10-6-7-11(12)9-14(8-10)17(4,15)16/h10-12H,5-9H2,1-4H3.
What are the key properties of 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane?
8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane has a molecular weight of 259.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylbutan-2-yl)-3-methylsulfonyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 167170552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).