3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane

C10H19NO2S — CID 123647785

IUPAC3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane
SMILESCC1C2CCC(C2)N1CCS(C)(=O)=O
InChIInChI=1S/C10H19NO2S/c1-8-9-3-4-10(7-9)11(8)5-6-14(2,12)13/h8-10H,3-7H2,1-2H3
InChIKeyYNVODMWHYQASBG-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.90
Rot. Bonds3

About 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane

3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 123647785) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID123647785
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane
SMILESCC1C2CCC(C2)N1CCS(C)(=O)=O
InChIInChI=1S/C10H19NO2S/c1-8-9-3-4-10(7-9)11(8)5-6-14(2,12)13/h8-10H,3-7H2,1-2H3
InChIKeyYNVODMWHYQASBG-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane (CID 123647785) is 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane is CC1C2CCC(C2)N1CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is YNVODMWHYQASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8-9-3-4-10(7-9)11(8)5-6-14(2,12)13/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane?
3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 217.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylsulfonylethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123647785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).