3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid

C10H16N2O4 — CID 20747020

IUPAC3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid
SMILESCCC(=O)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C10H16N2O4/c1-2-8(13)11-3-5-12(6-4-11)9(14)7-10(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyKVMRTYCFJKIYLC-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.46
Rot. Bonds3

About 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid

3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid (PubChem CID 20747020) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid
PubChem CID20747020
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid
SMILESCCC(=O)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C10H16N2O4/c1-2-8(13)11-3-5-12(6-4-11)9(14)7-10(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyKVMRTYCFJKIYLC-UHFFFAOYSA-N
XLogP-0.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.46
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-acetylpiperazin-1-yl)propanoic Acid
CID 2050699
3-(4-Methylpiperazin-1-yl)-3-oxopropanoic acid
CID 2051413
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
1,2,4-Trimethyl-3,6-dioxopiperazine-2-carboxylic acid
CID 12191054
3-(4-Isopropylpiperazin-1-yl)-3-oxopropanoic acid
CID 2050713
Ethyl 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 18521573
4-(3-Methoxy-3-oxopropyl)piperazine-1-carboxylic acid
CID 21966701
3-(4-Methylpiperazin-1-yl)-3-oxopropanoate
CID 22143409
3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3-oxopropionic acid
CID 23435445

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid (CID 20747020) is 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid is CCC(=O)N1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid?
The InChIKey is KVMRTYCFJKIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-8(13)11-3-5-12(6-4-11)9(14)7-10(15)16/h2-7H2,1H3,(H,15,16).
What are the key properties of 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid?
3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 20747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).