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

C11H18N2O3 — CID 62683475

IUPAC3-(4-but-3-enoylpiperazin-1-yl)propanoic acid
SMILESC=CCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-3-10(14)13-8-6-12(7-9-13)5-4-11(15)16/h2H,1,3-9H2,(H,15,16)
InChIKeyCIDOQLRDIFADKQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds5

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

3-(4-but-3-enoylpiperazin-1-yl)propanoic acid (PubChem CID 62683475) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-but-3-enoylpiperazin-1-yl)propanoic acid
PubChem CID62683475
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-(4-but-3-enoylpiperazin-1-yl)propanoic acid
SMILESC=CCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-3-10(14)13-8-6-12(7-9-13)5-4-11(15)16/h2H,1,3-9H2,(H,15,16)
InChIKeyCIDOQLRDIFADKQ-UHFFFAOYSA-N
XLogP0.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

1-(aziridin-1-yl)but-3-en-1-one
CID 170562782
3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid
CID 88728406
3-[4-[2-(1-aminocyclopentyl)acetyl]piperazin-1-yl]propanoic acid
CID 64677360
3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 56802011
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid
CID 107000340
3-[4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]propanoic acid
CID 112602028
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
3-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]propanoic acid
CID 61161794
3-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]propanoic acid
CID 79473010
3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43396296
3-[4-(piperazine-1-carbonyl)piperazin-1-yl]propanoic acid
CID 61405185

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid (CID 62683475) is 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid is C=CCC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
The InChIKey is CIDOQLRDIFADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-3-10(14)13-8-6-12(7-9-13)5-4-11(15)16/h2H,1,3-9H2,(H,15,16).
What are the key properties of 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid?
3-(4-but-3-enoylpiperazin-1-yl)propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-enoylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 62683475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).