6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C13H21NO5S — CID 119174715

IUPAC6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCCS(=O)(=O)CC(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C13H21NO5S/c1-2-7-20(18,19)9-11(15)14-5-3-13(4-6-14)8-10(13)12(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyXNGNBHPHAGTQKZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.52
Rot. Bonds5

About 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174715) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174715
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCCS(=O)(=O)CC(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C13H21NO5S/c1-2-7-20(18,19)9-11(15)14-5-3-13(4-6-14)8-10(13)12(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyXNGNBHPHAGTQKZ-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174715) is 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CCCS(=O)(=O)CC(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is XNGNBHPHAGTQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-2-7-20(18,19)9-11(15)14-5-3-13(4-6-14)8-10(13)12(16)17/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).