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

C7H12N2O5S — CID 77399995

IUPAC(2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H12N2O5S/c1-5-2-3-6-4-8(5)7(10)9(6)14-15(11,12)13/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyUFIZNFDSICBTMA-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.01
Rot. Bonds2

About (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

(2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 77399995) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID77399995
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCC1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H12N2O5S/c1-5-2-3-6-4-8(5)7(10)9(6)14-15(11,12)13/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyUFIZNFDSICBTMA-UHFFFAOYSA-N
XLogP0.01
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 ≤ 50.01
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 (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 77399995) is (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CC1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is UFIZNFDSICBTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-5-2-3-6-4-8(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 (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
(2-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 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 77399995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).