2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

C14H20F2N4O6 — CID 129022744

About 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid

2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (PubChem CID 129022744) has the molecular formula C14H20F2N4O6 and a molecular weight of 378.33 g/mol. Its IUPAC name is 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
• PubChem CID: 129022744
• Molecular Formula: C14H20F2N4O6
• Molecular Weight: 378.33 g/mol
• Exact Mass: 378.14
• IUPAC Name: 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
• SMILES: O=C(NOC[C@@H]1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O
• InChI: InChI=1S/C14H20F2N4O6/c15-14(16,12(22)23)26-20-9-3-4-10(19(6-9)13(20)24)11(21)18-25-7-8-2-1-5-17-8/h8-10,17H,1-7H2,(H,18,21)(H,22,23)/t8-,9+,10-/m0/s1
• InChIKey: IZOFRQBPPNEIEU-AEJSXWLSSA-N
• XLogP: -0.34
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.33
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?

The IUPAC name of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (CID 129022744) is 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

What is the SMILES notation for 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?

The canonical SMILES for 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is O=C(NOC[C@@H]1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O.

What is the InChIKey of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?

The InChIKey is IZOFRQBPPNEIEU-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H20F2N4O6/c15-14(16,12(22)23)26-20-9-3-4-10(19(6-9)13(20)24)11(21)18-25-7-8-2-1-5-17-8/h8-10,17H,1-7H2,(H,18,21)(H,22,23)/t8-,9+,10-/m0/s1.

What are the key properties of 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?

2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid has a molecular weight of 378.33 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[[(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is sourced from PubChem (CID 129022744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).