3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid

C11H17NO4 — CID 123690408

IUPAC3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid
SMILESC=CC(C)C1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-3-8(2)11(9(13)14)5-4-6-12(7-11)10(15)16/h3,8H,1,4-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyFQYMQZWOSCIUNH-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.65
Rot. Bonds3

About 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid

3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid (PubChem CID 123690408) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid
PubChem CID123690408
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid
SMILESC=CC(C)C1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-3-8(2)11(9(13)14)5-4-6-12(7-11)10(15)16/h3,8H,1,4-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyFQYMQZWOSCIUNH-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic 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-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid (CID 123690408) is 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid is C=CC(C)C1(C(=O)O)CCCN(C(=O)O)C1.
What is the InChIKey of 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid?
The InChIKey is FQYMQZWOSCIUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-8(2)11(9(13)14)5-4-6-12(7-11)10(15)16/h3,8H,1,4-7H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid?
3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-ylpiperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123690408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).