4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid

C13H14N2O4 — CID 91178638

IUPAC4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H14N2O4/c1-9(16)10-2-4-11(5-3-10)15-7-6-14(13(18)19)8-12(15)17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyZBUGRMUZFLFKIE-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.22
Rot. Bonds2

About 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid

4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid (PubChem CID 91178638) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid
PubChem CID91178638
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H14N2O4/c1-9(16)10-2-4-11(5-3-10)15-7-6-14(13(18)19)8-12(15)17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyZBUGRMUZFLFKIE-UHFFFAOYSA-N
XLogP1.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid (CID 91178638) is 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid is CC(=O)c1ccc(N2CCN(C(=O)O)CC2=O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid?
The InChIKey is ZBUGRMUZFLFKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9(16)10-2-4-11(5-3-10)15-7-6-14(13(18)19)8-12(15)17/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid?
4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 91178638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).