4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid

C10H17NO2 — CID 18446394

IUPAC4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILESCCCCC1=CCNC(C(=O)O)C1
InChIInChI=1S/C10H17NO2/c1-2-3-4-8-5-6-11-9(7-8)10(12)13/h5,9,11H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyCJUACWKMUNNECU-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.55
Rot. Bonds4

About 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid

4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid (PubChem CID 18446394) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
PubChem CID18446394
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILESCCCCC1=CCNC(C(=O)O)C1
InChIInChI=1S/C10H17NO2/c1-2-3-4-8-5-6-11-9(7-8)10(12)13/h5,9,11H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyCJUACWKMUNNECU-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic 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 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The IUPAC name of 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid (CID 18446394) is 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid.
What is the SMILES notation for 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The canonical SMILES for 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid is CCCCC1=CCNC(C(=O)O)C1.
What is the InChIKey of 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The InChIKey is CJUACWKMUNNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-4-8-5-6-11-9(7-8)10(12)13/h5,9,11H,2-4,6-7H2,1H3,(H,12,13).
What are the key properties of 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid is sourced from PubChem (CID 18446394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).