8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C12H20N2O3S — CID 20887697

IUPAC8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC(=O)N1C(C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C12H20N2O3S/c1-3-10(15)14-9(11(16)17)8-18-12(14)4-6-13(2)7-5-12/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyBDMKLNSDZSKNQL-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.85
Rot. Bonds2

About 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 20887697) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID20887697
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC(=O)N1C(C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C12H20N2O3S/c1-3-10(15)14-9(11(16)17)8-18-12(14)4-6-13(2)7-5-12/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyBDMKLNSDZSKNQL-UHFFFAOYSA-N
XLogP0.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-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 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 20887697) is 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC(=O)N1C(C(=O)O)CSC12CCN(C)CC2.
What is the InChIKey of 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is BDMKLNSDZSKNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-10(15)14-9(11(16)17)8-18-12(14)4-6-13(2)7-5-12/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 20887697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).