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

C14H19NO5S — CID 3753924

IUPAC3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(NC(=O)C2C3C=CC(C3)C2C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-14(4-5-21(19,20)7-14)15-12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-3,8-11H,4-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyYEHHJPKSHIPXOT-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.20
Rot. Bonds3

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

3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3753924) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3753924
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(NC(=O)C2C3C=CC(C3)C2C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-14(4-5-21(19,20)7-14)15-12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-3,8-11H,4-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyYEHHJPKSHIPXOT-UHFFFAOYSA-N
XLogP0.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
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-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3753924) is 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(NC(=O)C2C3C=CC(C3)C2C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YEHHJPKSHIPXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(4-5-21(19,20)7-14)15-12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-3,8-11H,4-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3753924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).