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

C10H14F2N4O8S — CID 78426593

IUPAC[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CNOC1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H14F2N4O8S/c11-10(12)1-6(8(17)14-23-5-2-13-22-4-5)15-3-7(10)16(9(15)18)24-25(19,20)21/h5-7,13H,1-4H2,(H,14,17)(H,19,20,21)/t5?,6-,7-/m0/s1
InChIKeyYXLYFJUERIYTHD-BYRXKDITSA-N
MW388.31 g/mol
LogP-1.81
Rot. Bonds5

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

[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78426593) has the molecular formula C10H14F2N4O8S and a molecular weight of 388.31 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78426593
Molecular FormulaC10H14F2N4O8S
Molecular Weight388.31 g/mol
Exact Mass388.05
IUPAC Name[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CNOC1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H14F2N4O8S/c11-10(12)1-6(8(17)14-23-5-2-13-22-4-5)15-3-7(10)16(9(15)18)24-25(19,20)21/h5-7,13H,1-4H2,(H,14,17)(H,19,20,21)/t5?,6-,7-/m0/s1
InChIKeyYXLYFJUERIYTHD-BYRXKDITSA-N
XLogP-1.81
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78426593) is [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC1CNOC1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YXLYFJUERIYTHD-BYRXKDITSA-N. The full InChI is InChI=1S/C10H14F2N4O8S/c11-10(12)1-6(8(17)14-23-5-2-13-22-4-5)15-3-7(10)16(9(15)18)24-25(19,20)21/h5-7,13H,1-4H2,(H,14,17)(H,19,20,21)/t5?,6-,7-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 388.31 g/mol, XLogP of -1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).