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

C10H18NO4S- — CID 86645607

IUPAC4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate
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)/p-1
InChIKeyHUXNDNMHSRATBD-UHFFFAOYSA-M
MW248.32 g/mol
LogP-0.23
Rot. Bonds5

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

4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate (PubChem CID 86645607) has the molecular formula C10H18NO4S- and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate
PubChem CID86645607
Molecular FormulaC10H18NO4S-
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate
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)/p-1
InChIKeyHUXNDNMHSRATBD-UHFFFAOYSA-M
XLogP-0.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-Hydroxy-5-azaspiro[2.4]heptane-5-yl)propyl methanesulfonate
CID 86640798
4-(7-Hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonic acid
CID 86645608
1-[(1-Methylcyclopropyl)methylsulfonyl]pyrrolidin-3-ol
CID 163670901
1-Cyclopropyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethanol
CID 104549603
1-Cyclopropyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanol
CID 104549613
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4,4-dimethylpentan-2-ol
CID 107155459
(3S)-1-(2-cyclopropylethylsulfonyl)pyrrolidin-3-ol
CID 109942880
4-Ethyl-1-ethylsulfonylpyrrolidin-3-ol
CID 130678496
1-Cyclopropylsulfonyl-4,4-dimethylpyrrolidin-3-ol
CID 130834946
5-Methylsulfonyl-5-azaspiro[2.4]heptan-7-ol
CID 130918505
4-[(7-Hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 167957035

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate?
The IUPAC name of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate (CID 86645607) is 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate?
The canonical SMILES for 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate 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-sulfonate?
The InChIKey is HUXNDNMHSRATBD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate?
4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate has a molecular weight of 248.32 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)butane-1-sulfonate is sourced from PubChem (CID 86645607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).