2-(4-but-3-enoylpiperazin-1-yl)propanoic acid

C11H18N2O3 — CID 62679485

IUPAC2-(4-but-3-enoylpiperazin-1-yl)propanoic acid
SMILESC=CCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-3-4-10(14)13-7-5-12(6-8-13)9(2)11(15)16/h3,9H,1,4-8H2,2H3,(H,15,16)
InChIKeyLYQKSOLJMDMWFT-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds4

About 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid

2-(4-but-3-enoylpiperazin-1-yl)propanoic acid (PubChem CID 62679485) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-but-3-enoylpiperazin-1-yl)propanoic acid
PubChem CID62679485
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(4-but-3-enoylpiperazin-1-yl)propanoic acid
SMILESC=CCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-3-4-10(14)13-7-5-12(6-8-13)9(2)11(15)16/h3,9H,1,4-8H2,2H3,(H,15,16)
InChIKeyLYQKSOLJMDMWFT-UHFFFAOYSA-N
XLogP0.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid (CID 62679485) is 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid is C=CCC(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
The InChIKey is LYQKSOLJMDMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-4-10(14)13-7-5-12(6-8-13)9(2)11(15)16/h3,9H,1,4-8H2,2H3,(H,15,16).
What are the key properties of 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
2-(4-but-3-enoylpiperazin-1-yl)propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enoylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 62679485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).