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

C9H11NO3S — CID 70057267

IUPAC[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C9H11NO3S/c1-6(11)13-4-7-3-10-8(12)2-9(10)14-5-7/h3,9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeyUEVPKMPAHXHIEF-SECBINFHSA-N
MW213.26 g/mol
LogP0.74
Rot. Bonds2

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

[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 70057267) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID70057267
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C9H11NO3S/c1-6(11)13-4-7-3-10-8(12)2-9(10)14-5-7/h3,9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeyUEVPKMPAHXHIEF-SECBINFHSA-N
XLogP0.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 acetate?
The IUPAC name of [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 70057267) is [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=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 acetate?
The InChIKey is UEVPKMPAHXHIEF-SECBINFHSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6(11)13-4-7-3-10-8(12)2-9(10)14-5-7/h3,9H,2,4-5H2,1H3/t9-/m1/s1.
What are the key properties of [(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 213.26 g/mol, XLogP of 0.74, 2 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 acetate is sourced from PubChem (CID 70057267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).