3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione

C13H24N2O4S — CID 64902646

IUPAC3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCCS(C)(=O)=O
InChIInChI=1S/C13H24N2O4S/c1-9-11(16)14-10(13(2,3)4)12(17)15(9)7-6-8-20(5,18)19/h9-10H,6-8H2,1-5H3,(H,14,16)
InChIKeyYTHGBEXGBJANAM-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.18
Rot. Bonds4

About 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione

3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (PubChem CID 64902646) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
PubChem CID64902646
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCCS(C)(=O)=O
InChIInChI=1S/C13H24N2O4S/c1-9-11(16)14-10(13(2,3)4)12(17)15(9)7-6-8-20(5,18)19/h9-10H,6-8H2,1-5H3,(H,14,16)
InChIKeyYTHGBEXGBJANAM-UHFFFAOYSA-N
XLogP0.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64900733
3-tert-butyl-6-methyl-1-octylpiperazine-2,5-dione
CID 64902838
3-tert-butyl-6-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64900734
3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627661
3-tert-butyl-6-methyl-1-(2-propoxyethyl)piperazine-2,5-dione
CID 106459018
3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
CID 106326406
3-tert-butyl-1,6-dimethylpiperazine-2,5-dione
CID 64902648
3-tert-butyl-6-methyl-1-[(1-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 64971337
3-tert-butyl-6-methyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]piperazine-2,5-dione
CID 106409620
3-tert-butyl-1-pentyl-6-propylpiperazine-2,5-dione
CID 64901503
3-tert-butyl-1-[(4-chlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64902457
6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64902557

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (CID 64902646) is 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is CC1C(=O)NC(C(C)(C)C)C(=O)N1CCCS(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The InChIKey is YTHGBEXGBJANAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-9-11(16)14-10(13(2,3)4)12(17)15(9)7-6-8-20(5,18)19/h9-10H,6-8H2,1-5H3,(H,14,16).
What are the key properties of 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione has a molecular weight of 304.41 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64902646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).