[(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C10H13NO4S — CID 163863755

IUPAC[(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOC1S[C@@H]2CC(=O)N2C=C1COC(C)=O
InChIInChI=1S/C10H13NO4S/c1-6(12)15-5-7-4-11-8(13)3-9(11)16-10(7)14-2/h4,9-10H,3,5H2,1-2H3/t9-,10?/m1/s1
InChIKeyPEVCBXFMNBPYDG-YHMJZVADSA-N
MW243.28 g/mol
LogP0.71
Rot. Bonds3

About [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 163863755) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID163863755
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name[(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOC1S[C@@H]2CC(=O)N2C=C1COC(C)=O
InChIInChI=1S/C10H13NO4S/c1-6(12)15-5-7-4-11-8(13)3-9(11)16-10(7)14-2/h4,9-10H,3,5H2,1-2H3/t9-,10?/m1/s1
InChIKeyPEVCBXFMNBPYDG-YHMJZVADSA-N
XLogP0.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 163863755) is [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is COC1S[C@@H]2CC(=O)N2C=C1COC(C)=O.
What is the InChIKey of [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is PEVCBXFMNBPYDG-YHMJZVADSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-6(12)15-5-7-4-11-8(13)3-9(11)16-10(7)14-2/h4,9-10H,3,5H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 243.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 163863755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).