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

C11H18N2O3S — CID 6624830

IUPAC4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C11H18N2O3S/c1-8(14)13-9(10(15)16)7-17-11(13)3-5-12(2)6-4-11/h9H,3-7H2,1-2H3,(H,15,16)
InChIKeyROOOHELLGYPUGO-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.46
Rot. Bonds1

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

4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 6624830) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID6624830
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC12CCN(C)CC2
InChIInChI=1S/C11H18N2O3S/c1-8(14)13-9(10(15)16)7-17-11(13)3-5-12(2)6-4-11/h9H,3-7H2,1-2H3,(H,15,16)
InChIKeyROOOHELLGYPUGO-UHFFFAOYSA-N
XLogP0.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 6624830) is 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1C(C(=O)O)CSC12CCN(C)CC2.
What is the InChIKey of 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ROOOHELLGYPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(14)13-9(10(15)16)7-17-11(13)3-5-12(2)6-4-11/h9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 6624830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).