prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C10H11NO3S — CID 174346682

IUPACprop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESC=CCOC(=O)C1C=CN2C(=O)C[C@H]2S1
InChIInChI=1S/C10H11NO3S/c1-2-5-14-10(13)7-3-4-11-8(12)6-9(11)15-7/h2-4,7,9H,1,5-6H2/t7?,9-/m1/s1
InChIKeyIJYQACISEHMGHP-NHSZFOGYSA-N
MW225.27 g/mol
LogP0.90
Rot. Bonds3

About prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 174346682) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
PubChem CID174346682
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Nameprop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESC=CCOC(=O)C1C=CN2C(=O)C[C@H]2S1
InChIInChI=1S/C10H11NO3S/c1-2-5-14-10(13)7-3-4-11-8(12)6-9(11)15-7/h2-4,7,9H,1,5-6H2/t7?,9-/m1/s1
InChIKeyIJYQACISEHMGHP-NHSZFOGYSA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
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 prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The IUPAC name of prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 174346682) is prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.
What is the SMILES notation for prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The canonical SMILES for prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is C=CCOC(=O)C1C=CN2C(=O)C[C@H]2S1.
What is the InChIKey of prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The InChIKey is IJYQACISEHMGHP-NHSZFOGYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-2-5-14-10(13)7-3-4-11-8(12)6-9(11)15-7/h2-4,7,9H,1,5-6H2/t7?,9-/m1/s1.
What are the key properties of prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 174346682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).