[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C6H8FN2O5S- — CID 150265302

IUPAC[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2F)N1OS(=O)(=O)[O-]
InChIInChI=1S/C6H9FN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/p-1/t4-,5+/m1/s1
InChIKeyGCKKZLXJSUOGES-UHNVWZDZSA-M
MW239.20 g/mol
LogP-0.43
Rot. Bonds2

About [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 150265302) has the molecular formula C6H8FN2O5S- and a molecular weight of 239.20 g/mol. Its IUPAC name is [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID150265302
Molecular FormulaC6H8FN2O5S-
Molecular Weight239.20 g/mol
Exact Mass239.01
IUPAC Name[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2F)N1OS(=O)(=O)[O-]
InChIInChI=1S/C6H9FN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/p-1/t4-,5+/m1/s1
InChIKeyGCKKZLXJSUOGES-UHNVWZDZSA-M
XLogP-0.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ANT3310 sodium
CID 153516440
WCK-4234 sodium
CID 71535518
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
sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162666673
Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
CID 155552806
Pilabactam
CID 146346770
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71535519

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 150265302) is [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2F)N1OS(=O)(=O)[O-].
What is the InChIKey of [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is GCKKZLXJSUOGES-UHNVWZDZSA-M. The full InChI is InChI=1S/C6H9FN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/p-1/t4-,5+/m1/s1.
What are the key properties of [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 239.20 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 150265302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).