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

C14H19NO5S — CID 3761197

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-15(10-4-5-21(19,20)7-10)13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,8-12H,4-7H2,1H3,(H,17,18)
InChIKeyXGVURVQFZYSRLN-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.15
Rot. Bonds3

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

3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3761197) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3761197
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-15(10-4-5-21(19,20)7-10)13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,8-12H,4-7H2,1H3,(H,17,18)
InChIKeyXGVURVQFZYSRLN-UHFFFAOYSA-N
XLogP0.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.15
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)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3761197) is 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XGVURVQFZYSRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(10-4-5-21(19,20)7-10)13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,8-12H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.15, 3 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)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3761197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).