3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C9H15NO4S — CID 137394146

IUPAC3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCS(=O)(=O)N1CC2CCC(C1)C2C(=O)O
InChIInChI=1S/C9H15NO4S/c1-15(13,14)10-4-6-2-3-7(5-10)8(6)9(11)12/h6-8H,2-5H2,1H3,(H,11,12)
InChIKeyYTEHUVOOQAMJOB-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.01
Rot. Bonds2

About 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 137394146) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID137394146
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCS(=O)(=O)N1CC2CCC(C1)C2C(=O)O
InChIInChI=1S/C9H15NO4S/c1-15(13,14)10-4-6-2-3-7(5-10)8(6)9(11)12/h6-8H,2-5H2,1H3,(H,11,12)
InChIKeyYTEHUVOOQAMJOB-UHFFFAOYSA-N
XLogP-0.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 137394146) is 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CS(=O)(=O)N1CC2CCC(C1)C2C(=O)O.
What is the InChIKey of 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YTEHUVOOQAMJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-15(13,14)10-4-6-2-3-7(5-10)8(6)9(11)12/h6-8H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 137394146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).