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

C14H26N2O4S — CID 64902557

IUPAC6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCC1(C)NC(=O)C(C(C)(C)C)N(CCCS(C)(=O)=O)C1=O
InChIInChI=1S/C14H26N2O4S/c1-13(2,3)10-11(17)15-14(4,5)12(18)16(10)8-7-9-21(6,19)20/h10H,7-9H2,1-6H3,(H,15,17)
InChIKeyNTZXVVQGCUANOZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds4

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

6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (PubChem CID 64902557) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
PubChem CID64902557
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
SMILESCC1(C)NC(=O)C(C(C)(C)C)N(CCCS(C)(=O)=O)C1=O
InChIInChI=1S/C14H26N2O4S/c1-13(2,3)10-11(17)15-14(4,5)12(18)16(10)8-7-9-21(6,19)20/h10H,7-9H2,1-6H3,(H,15,17)
InChIKeyNTZXVVQGCUANOZ-UHFFFAOYSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64873811
6-tert-butyl-1-(4-methoxybutyl)-3,3-dimethylpiperazine-2,5-dione
CID 104650381
6-tert-butyl-1-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64901030
6-tert-butyl-3,3-dimethyl-1-[2-(2-methylpropoxy)ethyl]piperazine-2,5-dione
CID 106458983
6-tert-butyl-3,3-dimethyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
CID 107902088
1-(3-ethylsulfonylpropyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 65096703
6-ethyl-1-(3-ethylsulfonylpropyl)-3,3-dimethylpiperazine-2,5-dione
CID 65096750
6-tert-butyl-3,3-dimethyl-1-(pyrimidin-2-ylmethyl)piperazine-2,5-dione
CID 64901219
6-tert-butyl-3-cyclopropyl-1-(3-methoxypropyl)-3-methylpiperazine-2,5-dione
CID 64884994
6-tert-butyl-3,3-dimethyl-1-[(1-methyltriazol-4-yl)methyl]piperazine-2,5-dione
CID 107056481
6-tert-butyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64879311
3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64902646

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The IUPAC name of 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione (CID 64902557) is 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The canonical SMILES for 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is CC1(C)NC(=O)C(C(C)(C)C)N(CCCS(C)(=O)=O)C1=O.
What is the InChIKey of 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
The InChIKey is NTZXVVQGCUANOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-13(2,3)10-11(17)15-14(4,5)12(18)16(10)8-7-9-21(6,19)20/h10H,7-9H2,1-6H3,(H,15,17).
What are the key properties of 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione?
6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione has a molecular weight of 318.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,3-dimethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64902557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).