tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H17NO5S — CID 67833811

IUPACtert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)CC2S(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c1-7-6-19(16,17)9-5-8(14)13(9)10(7)11(15)18-12(2,3)4/h9H,5-6H2,1-4H3
InChIKeySWUFZYYQGKDXAG-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.59
Rot. Bonds1

About tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67833811) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67833811
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Nametert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)CC2S(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c1-7-6-19(16,17)9-5-8(14)13(9)10(7)11(15)18-12(2,3)4/h9H,5-6H2,1-4H3
InChIKeySWUFZYYQGKDXAG-UHFFFAOYSA-N
XLogP0.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67833811) is tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)(C)C)N2C(=O)CC2S(=O)(=O)C1.
What is the InChIKey of tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SWUFZYYQGKDXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-6-19(16,17)9-5-8(14)13(9)10(7)11(15)18-12(2,3)4/h9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67833811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).