4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate

C12H18N2O6 — CID 70485602

IUPAC4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate
SMILESCCN1CC(=O)N(COC(=O)CCC(=O)OC)C(=O)C1
InChIInChI=1S/C12H18N2O6/c1-3-13-6-9(15)14(10(16)7-13)8-20-12(18)5-4-11(17)19-2/h3-8H2,1-2H3
InChIKeyQAFVMWFNRPIXEV-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.87
Rot. Bonds6

About 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate

4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate (PubChem CID 70485602) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate
PubChem CID70485602
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate
SMILESCCN1CC(=O)N(COC(=O)CCC(=O)OC)C(=O)C1
InChIInChI=1S/C12H18N2O6/c1-3-13-6-9(15)14(10(16)7-13)8-20-12(18)5-4-11(17)19-2/h3-8H2,1-2H3
InChIKeyQAFVMWFNRPIXEV-UHFFFAOYSA-N
XLogP-0.87
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate (CID 70485602) is 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate is CCN1CC(=O)N(COC(=O)CCC(=O)OC)C(=O)C1.
What is the InChIKey of 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate?
The InChIKey is QAFVMWFNRPIXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-13-6-9(15)14(10(16)7-13)8-20-12(18)5-4-11(17)19-2/h3-8H2,1-2H3.
What are the key properties of 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate?
4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate has a molecular weight of 286.28 g/mol, XLogP of -0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 70485602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).