[2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C8H12F2N2O5S — CID 175925389

IUPAC[2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(F)(F)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H12F2N2O5S/c1-8(9,10)6-3-2-5-4-11(6)7(13)12(5)17-18(14,15)16/h5-6H,2-4H2,1H3,(H,14,15,16)
InChIKeyZBOMXZLEHOOFLX-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.64
Rot. Bonds3

About [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175925389) has the molecular formula C8H12F2N2O5S and a molecular weight of 286.26 g/mol. Its IUPAC name is [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175925389
Molecular FormulaC8H12F2N2O5S
Molecular Weight286.26 g/mol
Exact Mass286.04
IUPAC Name[2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(F)(F)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H12F2N2O5S/c1-8(9,10)6-3-2-5-4-11(6)7(13)12(5)17-18(14,15)16/h5-6H,2-4H2,1H3,(H,14,15,16)
InChIKeyZBOMXZLEHOOFLX-UHFFFAOYSA-N
XLogP0.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

ANT3310 sodium
CID 153516440
sodium [(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 158278533
sodium;[(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
sodium;[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160201452
sodium;[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161357724
Pilabactam
CID 146346770
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525493
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337176
[2-(Difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337177
(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337179

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175925389) is [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(F)(F)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZBOMXZLEHOOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O5S/c1-8(9,10)6-3-2-5-4-11(6)7(13)12(5)17-18(14,15)16/h5-6H,2-4H2,1H3,(H,14,15,16).
What are the key properties of [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 286.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175925389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).