2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid

C9H11F2N3O5 — CID 74975217

About 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid

2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid (PubChem CID 74975217) has the molecular formula C9H11F2N3O5 and a molecular weight of 279.20 g/mol. Its IUPAC name is 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid
• PubChem CID: 74975217
• Molecular Formula: C9H11F2N3O5
• Molecular Weight: 279.20 g/mol
• Exact Mass: 279.07
• IUPAC Name: 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid
• SMILES: NC(=O)C1CCC2CN1C(=O)N2OC(F)(F)C(=O)O
• InChI: InChI=1S/C9H11F2N3O5/c10-9(11,7(16)17)19-14-4-1-2-5(6(12)15)13(3-4)8(14)18/h4-5H,1-3H2,(H2,12,15)(H,16,17)
• InChIKey: MIBGNOTXTUKBAN-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.20
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid?

The IUPAC name of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid (CID 74975217) is 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid is NC(=O)C1CCC2CN1C(=O)N2OC(F)(F)C(=O)O.

What is the InChIKey of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid?

The InChIKey is MIBGNOTXTUKBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O5/c10-9(11,7(16)17)19-14-4-1-2-5(6(12)15)13(3-4)8(14)18/h4-5H,1-3H2,(H2,12,15)(H,16,17).

What are the key properties of 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid?

2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid has a molecular weight of 279.20 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 74975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).