ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate

C8H13NO2 — CID 66973394

IUPACethyl 1,2,3,6-tetrahydropyridine-3-carboxylate
SMILESCCOC(=O)C1C=CCNC1
InChIInChI=1S/C8H13NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-4,7,9H,2,5-6H2,1H3
InChIKeyVXSLGLOXYJJLLO-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.33
Rot. Bonds2

About ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate

ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate (PubChem CID 66973394) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,6-tetrahydropyridine-3-carboxylate
PubChem CID66973394
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 1,2,3,6-tetrahydropyridine-3-carboxylate
SMILESCCOC(=O)C1C=CCNC1
InChIInChI=1S/C8H13NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-4,7,9H,2,5-6H2,1H3
InChIKeyVXSLGLOXYJJLLO-UHFFFAOYSA-N
XLogP0.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate?
The IUPAC name of ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate (CID 66973394) is ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate?
The canonical SMILES for ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate is CCOC(=O)C1C=CCNC1.
What is the InChIKey of ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate?
The InChIKey is VXSLGLOXYJJLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate?
ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate is sourced from PubChem (CID 66973394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).