[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate

C8H9NO3S — CID 88716513

IUPAC[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
SMILESO=COCC1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C8H9NO3S/c10-5-12-3-6-2-9-7(11)1-8(9)13-4-6/h2,5,8H,1,3-4H2/t8-/m1/s1
InChIKeyXWFZZCXLQGAIKR-MRVPVSSYSA-N
MW199.23 g/mol
LogP0.35
Rot. Bonds3

About [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate

[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate (PubChem CID 88716513) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate.

Molecular Properties

Compound Name[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
PubChem CID88716513
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
SMILESO=COCC1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C8H9NO3S/c10-5-12-3-6-2-9-7(11)1-8(9)13-4-6/h2,5,8H,1,3-4H2/t8-/m1/s1
InChIKeyXWFZZCXLQGAIKR-MRVPVSSYSA-N
XLogP0.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate?
The IUPAC name of [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate (CID 88716513) is [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate.
What is the SMILES notation for [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate?
The canonical SMILES for [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate is O=COCC1=CN2C(=O)C[C@H]2SC1.
What is the InChIKey of [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate?
The InChIKey is XWFZZCXLQGAIKR-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-5-12-3-6-2-9-7(11)1-8(9)13-4-6/h2,5,8H,1,3-4H2/t8-/m1/s1.
What are the key properties of [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate?
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate has a molecular weight of 199.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate is sourced from PubChem (CID 88716513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).