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

C8H14ClNO2 — CID 138987722

IUPACethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1C=CCNC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-2-11-8(10)7-4-3-5-9-6-7;/h3-4,7,9H,2,5-6H2,1H3;1H
InChIKeyVJVRCVGGLIIYNA-UHFFFAOYSA-N
MW191.66 g/mol
LogP0.75
Rot. Bonds2

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

ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride (PubChem CID 138987722) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride
PubChem CID138987722
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Nameethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1C=CCNC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-2-11-8(10)7-4-3-5-9-6-7;/h3-4,7,9H,2,5-6H2,1H3;1H
InChIKeyVJVRCVGGLIIYNA-UHFFFAOYSA-N
XLogP0.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.75
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;hydrochloride?
The IUPAC name of ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride (CID 138987722) is ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride is CCOC(=O)C1C=CCNC1.Cl.
What is the InChIKey of ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride?
The InChIKey is VJVRCVGGLIIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-2-11-8(10)7-4-3-5-9-6-7;/h3-4,7,9H,2,5-6H2,1H3;1H.
What are the key properties of ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride?
ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 0.75, 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;hydrochloride is sourced from PubChem (CID 138987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).