propyl 1,2,3,6-tetrahydropyridine-5-carboxylate

C9H15NO2 — CID 91725293

IUPACpropyl 1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=CCCNC1
InChIInChI=1S/C9H15NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h4,10H,2-3,5-7H2,1H3
InChIKeyJPTZIWWBFZPVFX-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.86
Rot. Bonds3

About propyl 1,2,3,6-tetrahydropyridine-5-carboxylate

propyl 1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 91725293) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is propyl 1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID91725293
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namepropyl 1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=CCCNC1
InChIInChI=1S/C9H15NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h4,10H,2-3,5-7H2,1H3
InChIKeyJPTZIWWBFZPVFX-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of propyl 1,2,3,6-tetrahydropyridine-5-carboxylate (CID 91725293) is propyl 1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for propyl 1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for propyl 1,2,3,6-tetrahydropyridine-5-carboxylate is CCCOC(=O)C1=CCCNC1.
What is the InChIKey of propyl 1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is JPTZIWWBFZPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h4,10H,2-3,5-7H2,1H3.
What are the key properties of propyl 1,2,3,6-tetrahydropyridine-5-carboxylate?
propyl 1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 91725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).