4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile

C12H20N2O3S — CID 167957035

IUPAC4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)N1CC(O)C2(CC2)C1
InChIInChI=1S/C12H20N2O3S/c1-11(2,8-13)5-6-18(16,17)14-7-10(15)12(9-14)3-4-12/h10,15H,3-7,9H2,1-2H3
InChIKeyXRTJNCCXUYFJOF-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.71
Rot. Bonds4

About 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile

4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile (PubChem CID 167957035) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile
PubChem CID167957035
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)N1CC(O)C2(CC2)C1
InChIInChI=1S/C12H20N2O3S/c1-11(2,8-13)5-6-18(16,17)14-7-10(15)12(9-14)3-4-12/h10,15H,3-7,9H2,1-2H3
InChIKeyXRTJNCCXUYFJOF-UHFFFAOYSA-N
XLogP0.71
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile (CID 167957035) is 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)N1CC(O)C2(CC2)C1.
What is the InChIKey of 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile?
The InChIKey is XRTJNCCXUYFJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-11(2,8-13)5-6-18(16,17)14-7-10(15)12(9-14)3-4-12/h10,15H,3-7,9H2,1-2H3.
What are the key properties of 4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile?
4-[(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)sulfonyl]-2,2-dimethylbutanenitrile has a molecular weight of 272.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 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)sulfonyl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 167957035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).