3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid

C14H24N2O2 — CID 77006201

IUPAC3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C14H24N2O2/c1-12(9-14(17)18)10-15-8-5-13(11-15)16-6-3-2-4-7-16/h9,13H,2-8,10-11H2,1H3,(H,17,18)
InChIKeyXAKXKFBYIFSYSZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.58
Rot. Bonds4

About 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid

3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 77006201) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID77006201
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C14H24N2O2/c1-12(9-14(17)18)10-15-8-5-13(11-15)16-6-3-2-4-7-16/h9,13H,2-8,10-11H2,1H3,(H,17,18)
InChIKeyXAKXKFBYIFSYSZ-UHFFFAOYSA-N
XLogP1.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid (CID 77006201) is 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid is CC(=CC(=O)O)CN1CCC(N2CCCCC2)C1.
What is the InChIKey of 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is XAKXKFBYIFSYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-12(9-14(17)18)10-15-8-5-13(11-15)16-6-3-2-4-7-16/h9,13H,2-8,10-11H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid?
3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 252.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77006201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).