lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C14H14FLiN4O6 — CID 142752288

About lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 142752288) has the molecular formula C14H14FLiN4O6 and a molecular weight of 360.23 g/mol. Its IUPAC name is lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
• PubChem CID: 142752288
• Molecular Formula: C14H14FLiN4O6
• Molecular Weight: 360.23 g/mol
• Exact Mass: 360.11
• IUPAC Name: lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
• SMILES: CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)[O-])[C@@H]1C(=O)NCc1ncco1.[Li+]
• InChI: InChI=1S/C14H15FN4O6.Li/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9;/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22);/q;+1/p-1/t8-,10+,11-;/m1./s1
• InChIKey: YJAKCZQKDUYHIX-WAOCAQFKSA-M
• XLogP: -4.29
• TPSA: 128.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.23
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

The IUPAC name of lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 142752288) is lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

What is the SMILES notation for lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

The canonical SMILES for lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)[O-])[C@@H]1C(=O)NCc1ncco1.[Li+].

What is the InChIKey of lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

The InChIKey is YJAKCZQKDUYHIX-WAOCAQFKSA-M. The full InChI is InChI=1S/C14H15FN4O6.Li/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9;/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22);/q;+1/p-1/t8-,10+,11-;/m1./s1.

What are the key properties of lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?

lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 360.23 g/mol, XLogP of -4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(1,3-oxazol-2-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 142752288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).