(4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate

C13H15NO2 — CID 117125986

IUPAC(4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCc1ccc(OC(=O)C2=CCNCC2)cc1
InChIInChI=1S/C13H15NO2/c1-10-2-4-12(5-3-10)16-13(15)11-6-8-14-9-7-11/h2-6,14H,7-9H2,1H3
InChIKeyBYHCECBFRIRWSE-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.82
Rot. Bonds2

About (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate

(4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate (PubChem CID 117125986) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate
PubChem CID117125986
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCc1ccc(OC(=O)C2=CCNCC2)cc1
InChIInChI=1S/C13H15NO2/c1-10-2-4-12(5-3-10)16-13(15)11-6-8-14-9-7-11/h2-6,14H,7-9H2,1H3
InChIKeyBYHCECBFRIRWSE-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate?
The IUPAC name of (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate (CID 117125986) is (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate?
The canonical SMILES for (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate is Cc1ccc(OC(=O)C2=CCNCC2)cc1.
What is the InChIKey of (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate?
The InChIKey is BYHCECBFRIRWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-2-4-12(5-3-10)16-13(15)11-6-8-14-9-7-11/h2-6,14H,7-9H2,1H3.
What are the key properties of (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate?
(4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1,2,3,6-tetrahydropyridine-4-carboxylate is sourced from PubChem (CID 117125986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).