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

C19H28F2N4O8 — CID 129022743

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

2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (PubChem CID 129022743) has the molecular formula C19H28F2N4O8 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
• PubChem CID: 129022743
• Molecular Formula: C19H28F2N4O8
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O
• InChI: InChI=1S/C19H28F2N4O8/c1-18(2,3)32-17(30)23-8-4-5-12(23)10-31-22-14(26)13-7-6-11-9-24(13)16(29)25(11)33-19(20,21)15(27)28/h11-13H,4-10H2,1-3H3,(H,22,26)(H,27,28)/t11-,12+,13+/m1/s1
• InChIKey: HPVVURQRPJFPML-AGIUHOORSA-N
• XLogP: 1.31
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid?

The IUPAC name of 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid (CID 129022743) is 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid.

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

The canonical SMILES for 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OC(F)(F)C(=O)O.

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

The InChIKey is HPVVURQRPJFPML-AGIUHOORSA-N. The full InChI is InChI=1S/C19H28F2N4O8/c1-18(2,3)32-17(30)23-8-4-5-12(23)10-31-22-14(26)13-7-6-11-9-24(13)16(29)25(11)33-19(20,21)15(27)28/h11-13H,4-10H2,1-3H3,(H,22,26)(H,27,28)/t11-,12+,13+/m1/s1.

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

2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid has a molecular weight of 478.45 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[[(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetic acid is sourced from PubChem (CID 129022743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).