3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione

C12H18N2O4 — CID 66075144

IUPAC3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C1CCCOC1
InChIInChI=1S/C12H18N2O4/c1-12(2)11(17)13-9(15)6-14(12)10(16)8-4-3-5-18-7-8/h8H,3-7H2,1-2H3,(H,13,15,17)
InChIKeyLQJALGDASYEMKV-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.32
Rot. Bonds1

About 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione

3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione (PubChem CID 66075144) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione
PubChem CID66075144
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C1CCCOC1
InChIInChI=1S/C12H18N2O4/c1-12(2)11(17)13-9(15)6-14(12)10(16)8-4-3-5-18-7-8/h8H,3-7H2,1-2H3,(H,13,15,17)
InChIKeyLQJALGDASYEMKV-UHFFFAOYSA-N
XLogP-0.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione (CID 66075144) is 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)C1CCCOC1.
What is the InChIKey of 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione?
The InChIKey is LQJALGDASYEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2)11(17)13-9(15)6-14(12)10(16)8-4-3-5-18-7-8/h8H,3-7H2,1-2H3,(H,13,15,17).
What are the key properties of 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione?
3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione has a molecular weight of 254.29 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).