2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid

C12H20N2O3 — CID 55102955

IUPAC2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid
SMILESC=CCCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-3-4-5-11(15)14-8-6-13(7-9-14)10(2)12(16)17/h3,10H,1,4-9H2,2H3,(H,16,17)
InChIKeyOLJPTFSBUCOMCL-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.57
Rot. Bonds5

About 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid

2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid (PubChem CID 55102955) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid
PubChem CID55102955
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid
SMILESC=CCCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-3-4-5-11(15)14-8-6-13(7-9-14)10(2)12(16)17/h3,10H,1,4-9H2,2H3,(H,16,17)
InChIKeyOLJPTFSBUCOMCL-UHFFFAOYSA-N
XLogP0.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dimethyl-3-prop-2-enylpiperazine-2,5-dione
CID 11401152
6-Prop-2-enylpiperazine-1,2,4-tricarboxylic acid
CID 21882450
1,4-Dimethyl-3-prop-2-enylpiperazin-2-one
CID 58860707
(2S)-2-[acetyl(methyl)amino]pent-4-enoic acid
CID 59423813
2-[Methyl(pent-4-enoyl)amino]propanoic acid
CID 62679874
2-[Pent-4-enoyl(propyl)amino]acetic acid
CID 62683988
Methyl 6-hydroxy-4-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 69668650
2-[Acetyl(methyl)amino]pent-4-enoic acid
CID 72280421
2-(2-Acetamidopent-4-enoylamino)propanoic acid
CID 91159990
2-[Butyl(pent-4-enoyl)amino]acetic acid
CID 135300579
(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid
CID 142843776
Methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 143236404

Frequently Asked Questions

What is the IUPAC name of 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid (CID 55102955) is 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid is C=CCCC(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid?
The InChIKey is OLJPTFSBUCOMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-4-5-11(15)14-8-6-13(7-9-14)10(2)12(16)17/h3,10H,1,4-9H2,2H3,(H,16,17).
What are the key properties of 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid?
2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pent-4-enoylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 55102955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).