2-ethyl-4-piperazin-1-ylbut-2-enoic acid

C10H18N2O2 — CID 77102205

IUPAC2-ethyl-4-piperazin-1-ylbut-2-enoic acid
SMILESCCC(=CCN1CCNCC1)C(=O)O
InChIInChI=1S/C10H18N2O2/c1-2-9(10(13)14)3-6-12-7-4-11-5-8-12/h3,11H,2,4-8H2,1H3,(H,13,14)
InChIKeyCOJCNNNEEWZRGY-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds4

About 2-ethyl-4-piperazin-1-ylbut-2-enoic acid

2-ethyl-4-piperazin-1-ylbut-2-enoic acid (PubChem CID 77102205) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-ethyl-4-piperazin-1-ylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-piperazin-1-ylbut-2-enoic acid
PubChem CID77102205
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-ethyl-4-piperazin-1-ylbut-2-enoic acid
SMILESCCC(=CCN1CCNCC1)C(=O)O
InChIInChI=1S/C10H18N2O2/c1-2-9(10(13)14)3-6-12-7-4-11-5-8-12/h3,11H,2,4-8H2,1H3,(H,13,14)
InChIKeyCOJCNNNEEWZRGY-UHFFFAOYSA-N
XLogP0.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
CID 77102081
2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77101855
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456
2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
CID 104933613
4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid
CID 104874800
2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
CID 103942814
(Z)-but-2-enedioic acid;1-ethylpiperazine
CID 175604137
2-ethyl-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]but-2-enoic acid
CID 102782032
1-piperazin-1-ylbutan-2-one;hydrochloride
CID 69258100
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
ethane;2-piperazin-1-ylacetic acid
CID 143723779
3,3-dimethyl-1-piperazin-1-ylbutan-2-one;dihydrochloride
CID 43810585

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-piperazin-1-ylbut-2-enoic acid?
The IUPAC name of 2-ethyl-4-piperazin-1-ylbut-2-enoic acid (CID 77102205) is 2-ethyl-4-piperazin-1-ylbut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-piperazin-1-ylbut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-piperazin-1-ylbut-2-enoic acid is CCC(=CCN1CCNCC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-piperazin-1-ylbut-2-enoic acid?
The InChIKey is COJCNNNEEWZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-9(10(13)14)3-6-12-7-4-11-5-8-12/h3,11H,2,4-8H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-piperazin-1-ylbut-2-enoic acid?
2-ethyl-4-piperazin-1-ylbut-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-piperazin-1-ylbut-2-enoic acid is sourced from PubChem (CID 77102205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).