methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C7H9NO3S — CID 12795876

IUPACmethyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1CSC2CC(=O)N21
InChIInChI=1S/C7H9NO3S/c1-11-7(10)4-3-12-6-2-5(9)8(4)6/h4,6H,2-3H2,1H3
InChIKeyIJXZMVBVSIUQOP-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.17
Rot. Bonds1

About methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12795876) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12795876
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Namemethyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1CSC2CC(=O)N21
InChIInChI=1S/C7H9NO3S/c1-11-7(10)4-3-12-6-2-5(9)8(4)6/h4,6H,2-3H2,1H3
InChIKeyIJXZMVBVSIUQOP-UHFFFAOYSA-N
XLogP-0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12795876) is methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1CSC2CC(=O)N21.
What is the InChIKey of methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IJXZMVBVSIUQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-11-7(10)4-3-12-6-2-5(9)8(4)6/h4,6H,2-3H2,1H3.
What are the key properties of methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 187.22 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12795876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).