3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H17NO5S — CID 648172

IUPAC3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)
InChIKeyXIRXKFDSWCTJQG-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.19
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 648172) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID648172
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)
InChIKeyXIRXKFDSWCTJQG-UHFFFAOYSA-N
XLogP-0.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(((2-oxotetrahydro-3-thienyl)amino)carbonyl)-
CID 3064726
(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70856677
3-{[2-(1,1-Dioxidotetrahydro-3-thienyl)hydrazino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3518726
Methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3703268
3-[(3-Methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3753924
3-[(1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3761197
3-[(1,1-Dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3769279
2-(Bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
CID 43104112
3-[Methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43296368
6-[(1,1-Dioxo-1lambda6-thiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396578
3-[2-(Methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43546070
3-(2-Sulfamoylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43552026

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 648172) is 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XIRXKFDSWCTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 648172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).