[2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H18F2N4O8S — CID 123683130

About [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123683130) has the molecular formula C12H18F2N4O8S and a molecular weight of 416.36 g/mol. Its IUPAC name is [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 123683130
• Molecular Formula: C12H18F2N4O8S
• Molecular Weight: 416.36 g/mol
• Exact Mass: 416.08
• IUPAC Name: [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: NC1(CONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)CCOC1
• InChI: InChI=1S/C12H18F2N4O8S/c13-12(14)3-7(9(19)16-25-6-11(15)1-2-24-5-11)17-4-8(12)18(10(17)20)26-27(21,22)23/h7-8H,1-6,15H2,(H,16,19)(H,21,22,23)
• InChIKey: AHSDOCJRPGPEPT-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 160.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.36
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123683130) is [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC1(CONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)CCOC1.

What is the InChIKey of [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is AHSDOCJRPGPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O8S/c13-12(14)3-7(9(19)16-25-6-11(15)1-2-24-5-11)17-4-8(12)18(10(17)20)26-27(21,22)23/h7-8H,1-6,15H2,(H,16,19)(H,21,22,23).

What are the key properties of [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 416.36 g/mol, XLogP of -1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123683130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).