dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C17H21NO4 — CID 54181007

IUPACdimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-10,13-15H,1-4H3
InChIKeyPBUAEDFTIKRNAM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.21
Rot. Bonds3

About dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 54181007) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID54181007
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-10,13-15H,1-4H3
InChIKeyPBUAEDFTIKRNAM-UHFFFAOYSA-N
XLogP2.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 54181007) is dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is PBUAEDFTIKRNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-10,13-15H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54181007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).