2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid

C8H10N2O4 — CID 54066462

IUPAC2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid
SMILESO=C=CC1NCCN(CC(=O)O)C1=O
InChIInChI=1S/C8H10N2O4/c11-4-1-6-8(14)10(3-2-9-6)5-7(12)13/h1,6,9H,2-3,5H2,(H,12,13)
InChIKeyMDIRJXHOYFMZSD-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.74
Rot. Bonds3

About 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid

2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid (PubChem CID 54066462) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid
PubChem CID54066462
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid
SMILESO=C=CC1NCCN(CC(=O)O)C1=O
InChIInChI=1S/C8H10N2O4/c11-4-1-6-8(14)10(3-2-9-6)5-7(12)13/h1,6,9H,2-3,5H2,(H,12,13)
InChIKeyMDIRJXHOYFMZSD-UHFFFAOYSA-N
XLogP-1.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid (CID 54066462) is 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid is O=C=CC1NCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid?
The InChIKey is MDIRJXHOYFMZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-4-1-6-8(14)10(3-2-9-6)5-7(12)13/h1,6,9H,2-3,5H2,(H,12,13).
What are the key properties of 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid?
2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid has a molecular weight of 198.18 g/mol, XLogP of -1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(2-oxoethenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 54066462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).