(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate

C8H17NO5S — CID 175968176

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate
SMILESCN1C2CCC1CC(OS(=O)(=O)O)C2.O
InChIInChI=1S/C8H15NO4S.H2O/c1-9-6-2-3-7(9)5-8(4-6)13-14(10,11)12;/h6-8H,2-5H2,1H3,(H,10,11,12);1H2
InChIKeyCVKGLBNJJPHBEC-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.39
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate (PubChem CID 175968176) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate
PubChem CID175968176
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate
SMILESCN1C2CCC1CC(OS(=O)(=O)O)C2.O
InChIInChI=1S/C8H15NO4S.H2O/c1-9-6-2-3-7(9)5-8(4-6)13-14(10,11)12;/h6-8H,2-5H2,1H3,(H,10,11,12);1H2
InChIKeyCVKGLBNJJPHBEC-UHFFFAOYSA-N
XLogP-0.39
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.39
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 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate (CID 175968176) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate is CN1C2CCC1CC(OS(=O)(=O)O)C2.O.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate?
The InChIKey is CVKGLBNJJPHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.H2O/c1-9-6-2-3-7(9)5-8(4-6)13-14(10,11)12;/h6-8H,2-5H2,1H3,(H,10,11,12);1H2.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate has a molecular weight of 239.29 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) hydrogen sulfate;hydrate is sourced from PubChem (CID 175968176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).