methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate

C13H20N2O5 — CID 115947465

IUPACmethyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
SMILESCCCC1C(=O)NC(=O)N(C(C(=O)OC)C(C)C)C1=O
InChIInChI=1S/C13H20N2O5/c1-5-6-8-10(16)14-13(19)15(11(8)17)9(7(2)3)12(18)20-4/h7-9H,5-6H2,1-4H3,(H,14,16,19)
InChIKeyQXKDIIRFLFSSNR-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.68
Rot. Bonds5

About methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate

methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate (PubChem CID 115947465) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
PubChem CID115947465
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Namemethyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
SMILESCCCC1C(=O)NC(=O)N(C(C(=O)OC)C(C)C)C1=O
InChIInChI=1S/C13H20N2O5/c1-5-6-8-10(16)14-13(19)15(11(8)17)9(7(2)3)12(18)20-4/h7-9H,5-6H2,1-4H3,(H,14,16,19)
InChIKeyQXKDIIRFLFSSNR-UHFFFAOYSA-N
XLogP0.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate (CID 115947465) is methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate is CCCC1C(=O)NC(=O)N(C(C(=O)OC)C(C)C)C1=O.
What is the InChIKey of methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate?
The InChIKey is QXKDIIRFLFSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-5-6-8-10(16)14-13(19)15(11(8)17)9(7(2)3)12(18)20-4/h7-9H,5-6H2,1-4H3,(H,14,16,19).
What are the key properties of methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate?
methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate has a molecular weight of 284.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate is sourced from PubChem (CID 115947465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).