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

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Related Compounds

(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 102883074
(2R,4R)-4-hydroxy-1-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 102885024
4-hydroxy-1-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 102885046
(3S)-1-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 102885151
7-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106257966
7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81041647
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 102883016
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(6-methylpiperidin-2-yl)methanone
CID 102883606
imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103840643
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 113266999
7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 127006196
3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid
CID 102883221

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).