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

C13H20N2O6 — CID 70412504

IUPAC4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
SMILESCCCCN1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
InChIInChI=1S/C13H20N2O6/c1-2-3-6-14-7-10(16)15(11(17)8-14)9-21-13(20)5-4-12(18)19/h2-9H2,1H3,(H,18,19)
InChIKeyBXMLNSYSBWIDAV-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.18
Rot. Bonds8

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

4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid (PubChem CID 70412504) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
PubChem CID70412504
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid
SMILESCCCCN1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
InChIInChI=1S/C13H20N2O6/c1-2-3-6-14-7-10(16)15(11(17)8-14)9-21-13(20)5-4-12(18)19/h2-9H2,1H3,(H,18,19)
InChIKeyBXMLNSYSBWIDAV-UHFFFAOYSA-N
XLogP-0.18
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.18
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 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid (CID 70412504) is 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid is CCCCN1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1.
What is the InChIKey of 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
The InChIKey is BXMLNSYSBWIDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-2-3-6-14-7-10(16)15(11(17)8-14)9-21-13(20)5-4-12(18)19/h2-9H2,1H3,(H,18,19).
What are the key properties of 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid?
4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid has a molecular weight of 300.31 g/mol, XLogP of -0.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butyl-2,6-dioxopiperazin-1-yl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 70412504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).