7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H20N2O5S — CID 102885025

IUPAC7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H20N2O5S/c1-8-7-21(19,20)5-4-14(8)13(18)15-9-2-3-11(15)10(6-9)12(16)17/h8-11H,2-7H2,1H3,(H,16,17)
InChIKeyFXAKYIGFHNJGCY-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.16
Rot. Bonds1

About 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 102885025) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID102885025
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H20N2O5S/c1-8-7-21(19,20)5-4-14(8)13(18)15-9-2-3-11(15)10(6-9)12(16)17/h8-11H,2-7H2,1H3,(H,16,17)
InChIKeyFXAKYIGFHNJGCY-UHFFFAOYSA-N
XLogP0.16
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 102885025) is 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC1CS(=O)(=O)CCN1C(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FXAKYIGFHNJGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8-7-21(19,20)5-4-14(8)13(18)15-9-2-3-11(15)10(6-9)12(16)17/h8-11H,2-7H2,1H3,(H,16,17).
What are the key properties of 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 102885025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).