1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid

C13H14ClN3O4 — CID 107439604

IUPAC1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(CC(=O)Nc2ccccc2Cl)C(C(=O)O)CN1
InChIInChI=1S/C13H14ClN3O4/c14-8-3-1-2-4-9(8)16-12(19)7-17-6-11(18)15-5-10(17)13(20)21/h1-4,10H,5-7H2,(H,15,18)(H,16,19)(H,20,21)
InChIKeyXUESYEUBZWELRX-UHFFFAOYSA-N
MW311.73 g/mol
LogP0.16
Rot. Bonds4

About 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid

1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439604) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439604
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(CC(=O)Nc2ccccc2Cl)C(C(=O)O)CN1
InChIInChI=1S/C13H14ClN3O4/c14-8-3-1-2-4-9(8)16-12(19)7-17-6-11(18)15-5-10(17)13(20)21/h1-4,10H,5-7H2,(H,15,18)(H,16,19)(H,20,21)
InChIKeyXUESYEUBZWELRX-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-fluoroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439777
1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874491
5-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-2-carboxylic acid
CID 107439870
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439547
N-(2,3-dimethylphenyl)-2-[(2R)-5-oxo-2-phenylpiperazin-1-yl]acetamide
CID 164641415
1-[2-(cycloheptylamino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439854
N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034752
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438136
N-(2-chlorophenyl)-2-(2-oxo-3,4-dihydroquinoxalin-1-yl)acetamide
CID 94763882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid (CID 107439604) is 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(CC(=O)Nc2ccccc2Cl)C(C(=O)O)CN1.
What is the InChIKey of 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XUESYEUBZWELRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c14-8-3-1-2-4-9(8)16-12(19)7-17-6-11(18)15-5-10(17)13(20)21/h1-4,10H,5-7H2,(H,15,18)(H,16,19)(H,20,21).
What are the key properties of 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 311.73 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).