2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid

C8H12N2O6 — CID 54189259

IUPAC2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CC(=O)N(CC(O)O)CC1=O
InChIInChI=1S/C8H12N2O6/c11-5-1-9(3-7(13)14)6(12)2-10(5)4-8(15)16/h7,13-14H,1-4H2,(H,15,16)
InChIKeyPHILNYKPQVIYFK-UHFFFAOYSA-N
MW232.19 g/mol
LogP-2.95
Rot. Bonds4

About 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid

2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid (PubChem CID 54189259) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid
PubChem CID54189259
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CC(=O)N(CC(O)O)CC1=O
InChIInChI=1S/C8H12N2O6/c11-5-1-9(3-7(13)14)6(12)2-10(5)4-8(15)16/h7,13-14H,1-4H2,(H,15,16)
InChIKeyPHILNYKPQVIYFK-UHFFFAOYSA-N
XLogP-2.95
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-2.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid (CID 54189259) is 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid is O=C(O)CN1CC(=O)N(CC(O)O)CC1=O.
What is the InChIKey of 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid?
The InChIKey is PHILNYKPQVIYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6/c11-5-1-9(3-7(13)14)6(12)2-10(5)4-8(15)16/h7,13-14H,1-4H2,(H,15,16).
What are the key properties of 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid?
2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid has a molecular weight of 232.19 g/mol, XLogP of -2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54189259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).