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

C9H15NO2 — CID 18446365

IUPAC4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILESCCCC1=CCNC(C(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-2-3-7-4-5-10-8(6-7)9(11)12/h4,8,10H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyPQZLPNAPIKOSMM-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.16
Rot. Bonds3

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

4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid (PubChem CID 18446365) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
PubChem CID18446365
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILESCCCC1=CCNC(C(=O)O)C1
InChIInChI=1S/C9H15NO2/c1-2-3-7-4-5-10-8(6-7)9(11)12/h4,8,10H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyPQZLPNAPIKOSMM-UHFFFAOYSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The IUPAC name of 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid (CID 18446365) is 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid.
What is the SMILES notation for 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The canonical SMILES for 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid is CCCC1=CCNC(C(=O)O)C1.
What is the InChIKey of 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
The InChIKey is PQZLPNAPIKOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-7-4-5-10-8(6-7)9(11)12/h4,8,10H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid?
4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid is sourced from PubChem (CID 18446365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).