7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid

C12H19NO5S — CID 90414095

IUPAC7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid
SMILESCC(C)C(=O)N1CCC2(C1)C(C(=O)O)CCS2(=O)=O
InChIInChI=1S/C12H19NO5S/c1-8(2)10(14)13-5-4-12(7-13)9(11(15)16)3-6-19(12,17)18/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyRFRJLNWCWZIBHE-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.13
Rot. Bonds2

About 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid

7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid (PubChem CID 90414095) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid
PubChem CID90414095
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid
SMILESCC(C)C(=O)N1CCC2(C1)C(C(=O)O)CCS2(=O)=O
InChIInChI=1S/C12H19NO5S/c1-8(2)10(14)13-5-4-12(7-13)9(11(15)16)3-6-19(12,17)18/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyRFRJLNWCWZIBHE-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid?
The IUPAC name of 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid (CID 90414095) is 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid.
What is the SMILES notation for 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid?
The canonical SMILES for 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid is CC(C)C(=O)N1CCC2(C1)C(C(=O)O)CCS2(=O)=O.
What is the InChIKey of 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid?
The InChIKey is RFRJLNWCWZIBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-8(2)10(14)13-5-4-12(7-13)9(11(15)16)3-6-19(12,17)18/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid?
7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropanoyl)-1,1-dioxo-1λ6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid is sourced from PubChem (CID 90414095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).