3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid

C8H15NO4S — CID 103574162

IUPAC3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid
SMILESCN1C2CCC1CC(O)(S(=O)(=O)O)C2
InChIInChI=1S/C8H15NO4S/c1-9-6-2-3-7(9)5-8(10,4-6)14(11,12)13/h6-7,10H,2-5H2,1H3,(H,11,12,13)
InChIKeyPJZFYGWJOCVLMC-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.18
Rot. Bonds1

About 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid

3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid (PubChem CID 103574162) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid
PubChem CID103574162
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid
SMILESCN1C2CCC1CC(O)(S(=O)(=O)O)C2
InChIInChI=1S/C8H15NO4S/c1-9-6-2-3-7(9)5-8(10,4-6)14(11,12)13/h6-7,10H,2-5H2,1H3,(H,11,12,13)
InChIKeyPJZFYGWJOCVLMC-UHFFFAOYSA-N
XLogP-0.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
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 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid?
The IUPAC name of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid (CID 103574162) is 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid.
What is the SMILES notation for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid?
The canonical SMILES for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid is CN1C2CCC1CC(O)(S(=O)(=O)O)C2.
What is the InChIKey of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid?
The InChIKey is PJZFYGWJOCVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-9-6-2-3-7(9)5-8(10,4-6)14(11,12)13/h6-7,10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid?
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid has a molecular weight of 221.28 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-sulfonic acid is sourced from PubChem (CID 103574162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).