4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid

C11H16N2O6 — CID 70483814

IUPAC4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
SMILESCCN1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
InChIInChI=1S/C11H16N2O6/c1-2-12-5-8(14)13(9(15)6-12)7-19-11(18)4-3-10(16)17/h2-7H2,1H3,(H,16,17)
InChIKeyUJSYLGIHDJRMOX-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.96
Rot. Bonds6

About 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid

4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid (PubChem CID 70483814) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
PubChem CID70483814
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
SMILESCCN1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
InChIInChI=1S/C11H16N2O6/c1-2-12-5-8(14)13(9(15)6-12)7-19-11(18)4-3-10(16)17/h2-7H2,1H3,(H,16,17)
InChIKeyUJSYLGIHDJRMOX-UHFFFAOYSA-N
XLogP-0.96
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6420659
4-O-[[4-[2-[4-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl] 1-O-methyl butanedioate
CID 13532773
4-[[4-[3-[4-(3-Carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
CID 14620655
4-[[4-[(2S,3R)-3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
CID 18634952
4-[[4-[2-[4-(3-Carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
CID 54485968
4-[(4-Butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
CID 70412504
4-O-[(4-ethyl-2,6-dioxopiperazin-1-yl)methyl] 1-O-methyl butanedioate
CID 70485602
Ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164951396

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid (CID 70483814) is 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid is CCN1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1.
What is the InChIKey of 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
The InChIKey is UJSYLGIHDJRMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-2-12-5-8(14)13(9(15)6-12)7-19-11(18)4-3-10(16)17/h2-7H2,1H3,(H,16,17).
What are the key properties of 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid has a molecular weight of 272.26 g/mol, XLogP of -0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 70483814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).