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

C12H22N2O4S — CID 64900733

IUPAC3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCS(C)(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-8-10(15)13-9(12(2,3)4)11(16)14(8)6-7-19(5,17)18/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyVDFBBSZEGVJJCQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP-0.21
Rot. Bonds3

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

3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione (PubChem CID 64900733) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
PubChem CID64900733
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCS(C)(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-8-10(15)13-9(12(2,3)4)11(16)14(8)6-7-19(5,17)18/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyVDFBBSZEGVJJCQ-UHFFFAOYSA-N
XLogP-0.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64902646
3-tert-butyl-6-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64900734
3-tert-butyl-6-methyl-1-octylpiperazine-2,5-dione
CID 64902838
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-[2-(1,2,4-oxadiazol-5-yl)ethyl]piperazine-2,5-dione
CID 106409620
3-tert-butyl-1-[(4-chlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64902457
3-tert-butyl-6-methyl-1-[(1-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 64971337
1-(2-tert-butylsulfonylethyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 106733445
3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80586968

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione (CID 64900733) is 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione is CC1C(=O)NC(C(C)(C)C)C(=O)N1CCS(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
The InChIKey is VDFBBSZEGVJJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8-10(15)13-9(12(2,3)4)11(16)14(8)6-7-19(5,17)18/h8-9H,6-7H2,1-5H3,(H,13,15).
What are the key properties of 3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione?
3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione has a molecular weight of 290.39 g/mol, XLogP of -0.21, 3 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-(2-methylsulfonylethyl)piperazine-2,5-dione is sourced from PubChem (CID 64900733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).