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'}

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

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Related Compounds

benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174345017
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70396333
prop-2-enyl 5-oxopyrrolidine-2-carboxylate
CID 14038126
2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 70508828
prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
prop-2-enyl 5-oxo-1-trimethylsilylpyrrolidine-2-carboxylate
CID 14038136
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140978861
prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 24767237

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).