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

C15H21NO5S — CID 3769279

IUPAC3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO5S/c1-2-16(11-5-6-22(20,21)8-11)14(17)12-9-3-4-10(7-9)13(12)15(18)19/h3-4,9-13H,2,5-8H2,1H3,(H,18,19)
InChIKeyHTEUTHMYQKUEOF-UHFFFAOYSA-N
MW327.40 g/mol
LogP0.54
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3769279) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3769279
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO5S/c1-2-16(11-5-6-22(20,21)8-11)14(17)12-9-3-4-10(7-9)13(12)15(18)19/h3-4,9-13H,2,5-8H2,1H3,(H,18,19)
InChIKeyHTEUTHMYQKUEOF-UHFFFAOYSA-N
XLogP0.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3769279) is 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HTEUTHMYQKUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-2-16(11-5-6-22(20,21)8-11)14(17)12-9-3-4-10(7-9)13(12)15(18)19/h3-4,9-13H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3769279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).