3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C14H17NO4S — CID 70383130

IUPAC3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C14H17NO4S/c16-12(15-9-5-6-20-14(9)19)10-7-1-3-8(4-2-7)11(10)13(17)18/h1,3,7-11H,2,4-6H2,(H,15,16)(H,17,18)
InChIKeyMXQFPPLWBOHKNU-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.05
Rot. Bonds3

About 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 70383130) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID70383130
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C14H17NO4S/c16-12(15-9-5-6-20-14(9)19)10-7-1-3-8(4-2-7)11(10)13(17)18/h1,3,7-11H,2,4-6H2,(H,15,16)(H,17,18)
InChIKeyMXQFPPLWBOHKNU-UHFFFAOYSA-N
XLogP1.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 70383130) is 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C1SCCC1NC(=O)C1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is MXQFPPLWBOHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-12(15-9-5-6-20-14(9)19)10-7-1-3-8(4-2-7)11(10)13(17)18/h1,3,7-11H,2,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 70383130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).