[4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H18F2N4O7S — CID 123969189

About [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123969189) has the molecular formula C12H18F2N4O7S and a molecular weight of 400.36 g/mol. Its IUPAC name is [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 123969189
• Molecular Formula: C12H18F2N4O7S
• Molecular Weight: 400.36 g/mol
• Exact Mass: 400.09
• IUPAC Name: [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: CC1CC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)CN1
• InChI: InChI=1S/C12H18F2N4O7S/c1-6-2-7(4-15-6)24-16-10(19)8-3-12(13,14)9-5-17(8)11(20)18(9)25-26(21,22)23/h6-9,15H,2-5H2,1H3,(H,16,19)(H,21,22,23)
• InChIKey: MGAJORXUXFKWBR-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.36
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123969189) is [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC1CC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)CN1.

What is the InChIKey of [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is MGAJORXUXFKWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O7S/c1-6-2-7(4-15-6)24-16-10(19)8-3-12(13,14)9-5-17(8)11(20)18(9)25-26(21,22)23/h6-9,15H,2-5H2,1H3,(H,16,19)(H,21,22,23).

What are the key properties of [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 400.36 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123969189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).