2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate

C8H16N2O4S — CID 86647671

IUPAC2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate
SMILESCN1CCN(CCOS(C)(=O)=O)CC1=O
InChIInChI=1S/C8H16N2O4S/c1-9-3-4-10(7-8(9)11)5-6-14-15(2,12)13/h3-7H2,1-2H3
InChIKeyJQWJGJPMWPRBHL-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.26
Rot. Bonds4

About 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate

2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate (PubChem CID 86647671) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate
PubChem CID86647671
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate
SMILESCN1CCN(CCOS(C)(=O)=O)CC1=O
InChIInChI=1S/C8H16N2O4S/c1-9-3-4-10(7-8(9)11)5-6-14-15(2,12)13/h3-7H2,1-2H3
InChIKeyJQWJGJPMWPRBHL-UHFFFAOYSA-N
XLogP-1.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 53605720
2-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 107485500
[2-[4-(2-Methylsulfonyloxyacetyl)piperazin-1-yl]-2-oxoethyl] methanesulfonate
CID 243565
2-(4-Acetylpiperazin-1-yl)ethyl methanesulfonate
CID 20469688
Methyl 4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate
CID 20770671
[2-(4-Methylpiperazin-1-yl)-2-oxoethyl] methanesulfonate
CID 58168392
2-(4-Methylsulfonylpiperazin-1-yl)-2-oxoacetaldehyde
CID 91250117
1-Methyl-4-methylsulfonylpiperazine-2,3-dione
CID 118584703
1-[4-(2-Methylsulfanyloxyethyl)piperazin-1-yl]ethanone
CID 123363082
2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]ethyl methanesulfonate
CID 124172798
3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate
CID 163510902
2-(2,5-Dioxopiperazin-1-yl)ethyl methanesulfonate
CID 175098070

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate (CID 86647671) is 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate is CN1CCN(CCOS(C)(=O)=O)CC1=O.
What is the InChIKey of 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate?
The InChIKey is JQWJGJPMWPRBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-9-3-4-10(7-8(9)11)5-6-14-15(2,12)13/h3-7H2,1-2H3.
What are the key properties of 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate?
2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate has a molecular weight of 236.29 g/mol, XLogP of -1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxopiperazin-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 86647671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).