2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid

C13H24N2O2 — CID 77074078

IUPAC2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid
SMILESCC(=CCN1CCN(CC(C)C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-11(2)10-15-8-6-14(7-9-15)5-4-12(3)13(16)17/h4,11H,5-10H2,1-3H3,(H,16,17)
InChIKeyFTFQWNSAUCEBNQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.29
Rot. Bonds5

About 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid

2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 77074078) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid
PubChem CID77074078
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid
SMILESCC(=CCN1CCN(CC(C)C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-11(2)10-15-8-6-14(7-9-15)5-4-12(3)13(16)17/h4,11H,5-10H2,1-3H3,(H,16,17)
InChIKeyFTFQWNSAUCEBNQ-UHFFFAOYSA-N
XLogP1.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77074835
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 77074413
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 77074623
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
4-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 82690958
(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
CID 164657444
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256
3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 62777980
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 79407898
11-(aziridin-1-yl)-2-methylundec-2-enoic acid
CID 123246956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid (CID 77074078) is 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid is CC(=CCN1CCN(CC(C)C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is FTFQWNSAUCEBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(2)10-15-8-6-14(7-9-15)5-4-12(3)13(16)17/h4,11H,5-10H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid?
2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77074078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).