ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate

C8H13NO2 — CID 45082140

IUPACethyl 2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=NCCCC1
InChIInChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h2-6H2,1H3
InChIKeyDTKWHGQMGIQTBY-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.17
Rot. Bonds2

About ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate

ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate (PubChem CID 45082140) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,5-tetrahydropyridine-6-carboxylate
PubChem CID45082140
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=NCCCC1
InChIInChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h2-6H2,1H3
InChIKeyDTKWHGQMGIQTBY-UHFFFAOYSA-N
XLogP1.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate?
The IUPAC name of ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate (CID 45082140) is ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate?
The canonical SMILES for ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate is CCOC(=O)C1=NCCCC1.
What is the InChIKey of ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate?
The InChIKey is DTKWHGQMGIQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h2-6H2,1H3.
What are the key properties of ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate?
ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 45082140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).