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

C6H10N2O5S — CID 70921939

IUPAC[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2CCC[C@H](C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h5H,1-4H2,(H,10,11,12)/t5-/m1/s1
InChIKeyXDSFQMSVJKVTLG-RXMQYKEDSA-N
MW222.22 g/mol
LogP-0.38
Rot. Bonds2

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

[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 70921939) has the molecular formula C6H10N2O5S and a molecular weight of 222.22 g/mol. Its IUPAC name is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID70921939
Molecular FormulaC6H10N2O5S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2CCC[C@H](C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h5H,1-4H2,(H,10,11,12)/t5-/m1/s1
InChIKeyXDSFQMSVJKVTLG-RXMQYKEDSA-N
XLogP-0.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 70921939) is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.
What is the InChIKey of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XDSFQMSVJKVTLG-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10N2O5S/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h5H,1-4H2,(H,10,11,12)/t5-/m1/s1.
What are the key properties of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 222.22 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 70921939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).