methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate

C13H16N2O5 — CID 79090647

IUPACmethyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CC(=O)NC(=O)C2C)o1
InChIInChI=1S/C13H16N2O5/c1-7(9-4-5-10(20-9)13(18)19-3)15-6-11(16)14-12(17)8(15)2/h4-5,7-8H,6H2,1-3H3,(H,14,16,17)
InChIKeyMAZQYOZASSCZDZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.47
Rot. Bonds3

About methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate

methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate (PubChem CID 79090647) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate
PubChem CID79090647
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N2CC(=O)NC(=O)C2C)o1
InChIInChI=1S/C13H16N2O5/c1-7(9-4-5-10(20-9)13(18)19-3)15-6-11(16)14-12(17)8(15)2/h4-5,7-8H,6H2,1-3H3,(H,14,16,17)
InChIKeyMAZQYOZASSCZDZ-UHFFFAOYSA-N
XLogP0.47
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate (CID 79090647) is methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N2CC(=O)NC(=O)C2C)o1.
What is the InChIKey of methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate?
The InChIKey is MAZQYOZASSCZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7(9-4-5-10(20-9)13(18)19-3)15-6-11(16)14-12(17)8(15)2/h4-5,7-8H,6H2,1-3H3,(H,14,16,17).
What are the key properties of methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate?
methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]furan-2-carboxylate is sourced from PubChem (CID 79090647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).