lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C11H8F2LiN3O5 — CID 153312517

About lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 153312517) has the molecular formula C11H8F2LiN3O5 and a molecular weight of 307.14 g/mol. Its IUPAC name is lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
• PubChem CID: 153312517
• Molecular Formula: C11H8F2LiN3O5
• Molecular Weight: 307.14 g/mol
• Exact Mass: 307.06
• IUPAC Name: lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
• SMILES: O=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)[O-].[Li+]
• InChI: InChI=1S/C11H9F2N3O5.Li/c12-11(13,9(17)18)21-16-7-3-6(8-14-1-2-20-8)4-15(5-7)10(16)19;/h1-3,7H,4-5H2,(H,17,18);/q;+1/p-1
• InChIKey: KOKBKTUKIBRKJO-UHFFFAOYSA-M
• XLogP: -3.54
• TPSA: 98.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.14
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

The IUPAC name of lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 153312517) is lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

What is the SMILES notation for lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

The canonical SMILES for lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is O=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)[O-].[Li+].

What is the InChIKey of lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

The InChIKey is KOKBKTUKIBRKJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F2N3O5.Li/c12-11(13,9(17)18)21-16-7-3-6(8-14-1-2-20-8)4-15(5-7)10(16)19;/h1-3,7H,4-5H2,(H,17,18);/q;+1/p-1.

What are the key properties of lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 307.14 g/mol, XLogP of -3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 153312517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).