4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid

C12H22N2O2 — CID 77074623

IUPAC4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCC(N(C)C)CC1)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-10(12(15)16)4-7-14-8-5-11(6-9-14)13(2)3/h4,11H,5-9H2,1-3H3,(H,15,16)
InChIKeyNPASSOIIPVUQLJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.04
Rot. Bonds4

About 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid

4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid (PubChem CID 77074623) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid
PubChem CID77074623
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCC(N(C)C)CC1)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-10(12(15)16)4-7-14-8-5-11(6-9-14)13(2)3/h4,11H,5-9H2,1-3H3,(H,15,16)
InChIKeyNPASSOIIPVUQLJ-UHFFFAOYSA-N
XLogP1.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77074835
4-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 82690958
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 77074413
2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid
CID 77074078
2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetic acid
CID 43586380
1-[4-(dimethylamino)piperidin-1-yl]ethanone;propane
CID 143677842
(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid
CID 114501182
4-[4-(dimethylamino)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 65248161
4-[4-(dimethylamino)piperidin-1-yl]-2-(methylamino)butanamide
CID 63028069
(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid
CID 106318992
(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
CID 164657444
5-[4-(dimethylamino)piperidin-1-yl]pentanehydrazide
CID 55213443

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid (CID 77074623) is 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid is CC(=CCN1CCC(N(C)C)CC1)C(=O)O.
What is the InChIKey of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is NPASSOIIPVUQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(12(15)16)4-7-14-8-5-11(6-9-14)13(2)3/h4,11H,5-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid?
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).