2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid

C17H19NO5 — CID 57082343

IUPAC2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C
InChIInChI=1S/C17H19NO5/c1-9-6-4-5-7-11(9)14-13(16(20)21)10(2)18-12(8-19)15(14)17(22)23-3/h4-8,12-15H,1-3H3,(H,20,21)
InChIKeyLLPYXVRIRUWRGS-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.61
Rot. Bonds4

About 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid

2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 57082343) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID57082343
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C
InChIInChI=1S/C17H19NO5/c1-9-6-4-5-7-11(9)14-13(16(20)21)10(2)18-12(8-19)15(14)17(22)23-3/h4-8,12-15H,1-3H3,(H,20,21)
InChIKeyLLPYXVRIRUWRGS-UHFFFAOYSA-N
XLogP1.61
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 57082343) is 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid is COC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1C.
What is the InChIKey of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is LLPYXVRIRUWRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-9-6-4-5-7-11(9)14-13(16(20)21)10(2)18-12(8-19)15(14)17(22)23-3/h4-8,12-15H,1-3H3,(H,20,21).
What are the key properties of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 57082343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).