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

C7H11NO2 — CID 45089941

IUPACmethyl 1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCOC(=O)C1CC=CCN1
InChIInChI=1S/C7H11NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-3,6,8H,4-5H2,1H3
InChIKeyVCOPAQWYNHWABP-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.08
Rot. Bonds1

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

methyl 1,2,3,6-tetrahydropyridine-2-carboxylate (PubChem CID 45089941) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 1,2,3,6-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,6-tetrahydropyridine-2-carboxylate
PubChem CID45089941
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCOC(=O)C1CC=CCN1
InChIInChI=1S/C7H11NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-3,6,8H,4-5H2,1H3
InChIKeyVCOPAQWYNHWABP-UHFFFAOYSA-N
XLogP0.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1,2,3,6-tetrahydropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,6-tetrahydropyridine-2-carboxylate?
The IUPAC name of methyl 1,2,3,6-tetrahydropyridine-2-carboxylate (CID 45089941) is methyl 1,2,3,6-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for methyl 1,2,3,6-tetrahydropyridine-2-carboxylate?
The canonical SMILES for methyl 1,2,3,6-tetrahydropyridine-2-carboxylate is COC(=O)C1CC=CCN1.
What is the InChIKey of methyl 1,2,3,6-tetrahydropyridine-2-carboxylate?
The InChIKey is VCOPAQWYNHWABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-3,6,8H,4-5H2,1H3.
What are the key properties of methyl 1,2,3,6-tetrahydropyridine-2-carboxylate?
methyl 1,2,3,6-tetrahydropyridine-2-carboxylate has a molecular weight of 141.17 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,6-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 45089941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).