3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione

C17H32N2O2 — CID 106027619

IUPAC3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione
SMILESCCCCC(CCC)N1C(=O)C(C(C)(C)C)NC(=O)C1C
InChIInChI=1S/C17H32N2O2/c1-7-9-11-13(10-8-2)19-12(3)15(20)18-14(16(19)21)17(4,5)6/h12-14H,7-11H2,1-6H3,(H,18,20)
InChIKeyAUXSQDDUWCEYBH-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.11
Rot. Bonds6

About 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione

3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione (PubChem CID 106027619) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione
PubChem CID106027619
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione
SMILESCCCCC(CCC)N1C(=O)C(C(C)(C)C)NC(=O)C1C
InChIInChI=1S/C17H32N2O2/c1-7-9-11-13(10-8-2)19-12(3)15(20)18-14(16(19)21)17(4,5)6/h12-14H,7-11H2,1-6H3,(H,18,20)
InChIKeyAUXSQDDUWCEYBH-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione (CID 106027619) is 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione is CCCCC(CCC)N1C(=O)C(C(C)(C)C)NC(=O)C1C.
What is the InChIKey of 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione?
The InChIKey is AUXSQDDUWCEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-7-9-11-13(10-8-2)19-12(3)15(20)18-14(16(19)21)17(4,5)6/h12-14H,7-11H2,1-6H3,(H,18,20).
What are the key properties of 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione?
3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione has a molecular weight of 296.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1-octan-4-ylpiperazine-2,5-dione is sourced from PubChem (CID 106027619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).