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

C7H12N2O5S — CID 166804689

IUPAC(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC1CC2CN(C1)C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H12N2O5S/c1-5-2-6-4-8(3-5)7(10)9(6)14-15(11,12)13/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyYJFAHAXTHAPPBP-UHFFFAOYSA-N
MW236.25 g/mol
LogP-0.13
Rot. Bonds2

About (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 166804689) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID166804689
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC1CC2CN(C1)C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H12N2O5S/c1-5-2-6-4-8(3-5)7(10)9(6)14-15(11,12)13/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyYJFAHAXTHAPPBP-UHFFFAOYSA-N
XLogP-0.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.13
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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Related Compounds

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-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146346763
(2-Fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 146346766
[(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 150265301
[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 150265302
[(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152046286
[(2R,5R)-2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 68044296
(2-Methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 77399995

Frequently Asked Questions

What is the IUPAC name of (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 166804689) is (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CC1CC2CN(C1)C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is YJFAHAXTHAPPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-5-2-6-4-8(3-5)7(10)9(6)14-15(11,12)13/h5-6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
(3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 236.25 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 166804689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).