2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

C11H19N3O3S — CID 68842644

IUPAC2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)NC1=O
InChIInChI=1S/C11H19N3O3S/c1-18-7-2-8-9(15)13-11(12-8)3-5-14(6-4-11)10(16)17/h8,12H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyRYBBBKZFTZMQEK-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.30
Rot. Bonds3

About 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68842644) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID68842644
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)NC1=O
InChIInChI=1S/C11H19N3O3S/c1-18-7-2-8-9(15)13-11(12-8)3-5-14(6-4-11)10(16)17/h8,12H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyRYBBBKZFTZMQEK-UHFFFAOYSA-N
XLogP0.30
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 68842644) is 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is CSCCC1NC2(CCN(C(=O)O)CC2)NC1=O.
What is the InChIKey of 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is RYBBBKZFTZMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-18-7-2-8-9(15)13-11(12-8)3-5-14(6-4-11)10(16)17/h8,12H,2-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68842644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).