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

C7H9F2N3O6S — CID 90423336

IUPAC[(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9F2N3O6S/c8-7(9)1-3(5(10)13)11-2-4(7)12(6(11)14)18-19(15,16)17/h3-4H,1-2H2,(H2,10,13)(H,15,16,17)/t3-,4-/m0/s1
InChIKeyQJXAFUMXSOKKEO-IMJSIDKUSA-N
MW301.23 g/mol
LogP-1.28
Rot. Bonds3

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

[(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90423336) has the molecular formula C7H9F2N3O6S and a molecular weight of 301.23 g/mol. Its IUPAC name is [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90423336
Molecular FormulaC7H9F2N3O6S
Molecular Weight301.23 g/mol
Exact Mass301.02
IUPAC Name[(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9F2N3O6S/c8-7(9)1-3(5(10)13)11-2-4(7)12(6(11)14)18-19(15,16)17/h3-4H,1-2H2,(H2,10,13)(H,15,16,17)/t3-,4-/m0/s1
InChIKeyQJXAFUMXSOKKEO-IMJSIDKUSA-N
XLogP-1.28
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90423336) is [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QJXAFUMXSOKKEO-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H9F2N3O6S/c8-7(9)1-3(5(10)13)11-2-4(7)12(6(11)14)18-19(15,16)17/h3-4H,1-2H2,(H2,10,13)(H,15,16,17)/t3-,4-/m0/s1.
What are the key properties of [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 301.23 g/mol, XLogP of -1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90423336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).