ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

C12H16FN3O5 — CID 134352547

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

ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (PubChem CID 134352547) has the molecular formula C12H16FN3O5 and a molecular weight of 301.27 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
• PubChem CID: 134352547
• Molecular Formula: C12H16FN3O5
• Molecular Weight: 301.27 g/mol
• Exact Mass: 301.11
• IUPAC Name: ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
• SMILES: CCOC(=O)[C@@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(N)=O
• InChI: InChI=1S/C12H16FN3O5/c1-3-20-11(18)9(13)21-16-7-4-6(2)8(10(14)17)15(5-7)12(16)19/h4,7-9H,3,5H2,1-2H3,(H2,14,17)/t7-,8+,9+/m1/s1
• InChIKey: XWWDFJPVQRREEB-VGMNWLOBSA-N
• XLogP: -0.30
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.27
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (CID 134352547) is ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate.

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

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

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

The InChIKey is XWWDFJPVQRREEB-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H16FN3O5/c1-3-20-11(18)9(13)21-16-7-4-6(2)8(10(14)17)15(5-7)12(16)19/h4,7-9H,3,5H2,1-2H3,(H2,14,17)/t7-,8+,9+/m1/s1.

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

ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate has a molecular weight of 301.27 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate is sourced from PubChem (CID 134352547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).