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

C15H20FN3O6 — CID 134352627

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

ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 134352627) has the molecular formula C15H20FN3O6 and a molecular weight of 357.34 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
• PubChem CID: 134352627
• Molecular Formula: C15H20FN3O6
• Molecular Weight: 357.34 g/mol
• Exact Mass: 357.13
• IUPAC Name: ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
• SMILES: CCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NC1COC1
• InChI: InChI=1S/C15H20FN3O6/c1-3-24-14(21)12(16)25-19-10-4-8(2)11(18(5-10)15(19)22)13(20)17-9-6-23-7-9/h4,9-12H,3,5-7H2,1-2H3,(H,17,20)/t10-,11+,12-/m1/s1
• InChIKey: BCKLCTUVWWPJEO-GRYCIOLGSA-N
• XLogP: -0.27
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.34
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 134352627) is ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

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

The canonical SMILES for ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NC1COC1.

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

The InChIKey is BCKLCTUVWWPJEO-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H20FN3O6/c1-3-24-14(21)12(16)25-19-10-4-8(2)11(18(5-10)15(19)22)13(20)17-9-6-23-7-9/h4,9-12H,3,5-7H2,1-2H3,(H,17,20)/t10-,11+,12-/m1/s1.

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

ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 357.34 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 134352627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).