3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid

C9H16N2O3 — CID 58796705

IUPAC3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid
SMILESCCN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C9H16N2O3/c1-2-10-3-5-11(6-4-10)8(12)7-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyOKHVUHVBQXWMSV-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.37
Rot. Bonds3

About 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid

3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid (PubChem CID 58796705) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid
PubChem CID58796705
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid
SMILESCCN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C9H16N2O3/c1-2-10-3-5-11(6-4-10)8(12)7-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyOKHVUHVBQXWMSV-UHFFFAOYSA-N
XLogP-0.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylpiperazin-1-yl)propanoic acid
CID 1395380
3-(4-acetylpiperazin-1-yl)propanoic Acid
CID 2050699
3-(4-Methylpiperazin-1-yl)-3-oxopropanoic acid
CID 2051413
3-(4-Ethylpiperazin-1-yl)propanoic acid
CID 3155212
3-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051423
3-Oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 55049397
2,2-Dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 82821202
2-Methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 114897312
3-Oxo-3-(piperazin-1-YL)propanoic acid
CID 2050154
3-(4-Isopropylpiperazin-1-yl)-3-oxopropanoic acid
CID 2050713
Ethyl 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 18521573
3-[Methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoic acid
CID 20719688

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid (CID 58796705) is 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid is CCN1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid?
The InChIKey is OKHVUHVBQXWMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-10-3-5-11(6-4-10)8(12)7-9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid?
3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 58796705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).