7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H16N2O4S — CID 114598308

IUPAC7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H16N2O4S/c1-20(18,19)11-3-2-6-14-12(11)15-8-4-5-10(15)9(7-8)13(16)17/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,17)
InChIKeyNLKXWVXPPFEFAN-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.93
Rot. Bonds3

About 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114598308) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114598308
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H16N2O4S/c1-20(18,19)11-3-2-6-14-12(11)15-8-4-5-10(15)9(7-8)13(16)17/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,17)
InChIKeyNLKXWVXPPFEFAN-UHFFFAOYSA-N
XLogP0.93
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 114598308) is 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CS(=O)(=O)c1cccnc1N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NLKXWVXPPFEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20(18,19)11-3-2-6-14-12(11)15-8-4-5-10(15)9(7-8)13(16)17/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114598308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).