4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid

C10H19NO4S — CID 86645608

IUPAC4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCN1CC(O)C2(CC2)C1
InChIInChI=1S/C10H19NO4S/c12-9-7-11(8-10(9)3-4-10)5-1-2-6-16(13,14)15/h9,12H,1-8H2,(H,13,14,15)
InChIKeyHUXNDNMHSRATBD-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.11
Rot. Bonds5

About 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid

4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid (PubChem CID 86645608) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid
PubChem CID86645608
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCN1CC(O)C2(CC2)C1
InChIInChI=1S/C10H19NO4S/c12-9-7-11(8-10(9)3-4-10)5-1-2-6-16(13,14)15/h9,12H,1-8H2,(H,13,14,15)
InChIKeyHUXNDNMHSRATBD-UHFFFAOYSA-N
XLogP0.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid (CID 86645608) is 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCN1CC(O)C2(CC2)C1.
What is the InChIKey of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid?
The InChIKey is HUXNDNMHSRATBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c12-9-7-11(8-10(9)3-4-10)5-1-2-6-16(13,14)15/h9,12H,1-8H2,(H,13,14,15).
What are the key properties of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid?
4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid has a molecular weight of 249.33 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid is sourced from PubChem (CID 86645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).