3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid

C14H16N2O4 — CID 66069699

IUPAC3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
SMILESCCC1C(=O)NC(=O)CN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-2-11-13(18)15-12(17)8-16(11)7-9-4-3-5-10(6-9)14(19)20/h3-6,11H,2,7-8H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyFPOMTNUKBAINHU-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.62
Rot. Bonds4

About 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid

3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid (PubChem CID 66069699) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
PubChem CID66069699
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
SMILESCCC1C(=O)NC(=O)CN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-2-11-13(18)15-12(17)8-16(11)7-9-4-3-5-10(6-9)14(19)20/h3-6,11H,2,7-8H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyFPOMTNUKBAINHU-UHFFFAOYSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid (CID 66069699) is 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid is CCC1C(=O)NC(=O)CN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid?
The InChIKey is FPOMTNUKBAINHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-11-13(18)15-12(17)8-16(11)7-9-4-3-5-10(6-9)14(19)20/h3-6,11H,2,7-8H2,1H3,(H,19,20)(H,15,17,18).
What are the key properties of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid?
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 66069699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).