3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine

C11H23NO2S — CID 59148152

IUPAC3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine
SMILESCC(C)(C)CCC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H23NO2S/c1-11(2,3)7-5-10-6-8-12(9-10)15(4,13)14/h10H,5-9H2,1-4H3
InChIKeyQNHORGITILBLMT-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.09
Rot. Bonds3

About 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine

3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine (PubChem CID 59148152) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine
PubChem CID59148152
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine
SMILESCC(C)(C)CCC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H23NO2S/c1-11(2,3)7-5-10-6-8-12(9-10)15(4,13)14/h10H,5-9H2,1-4H3
InChIKeyQNHORGITILBLMT-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine?
The IUPAC name of 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine (CID 59148152) is 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine?
The canonical SMILES for 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine is CC(C)(C)CCC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine?
The InChIKey is QNHORGITILBLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-11(2,3)7-5-10-6-8-12(9-10)15(4,13)14/h10H,5-9H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine?
3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine has a molecular weight of 233.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 59148152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).