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

C18H19NO7 — CID 57110114

IUPAC2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)c1ccccc1C1C(C(=O)O)C(C)=NC(C=O)C1C(=O)OC
InChIInChI=1S/C18H19NO7/c1-9-13(16(21)22)14(15(18(24)26-3)12(8-20)19-9)10-6-4-5-7-11(10)17(23)25-2/h4-8,12-15H,1-3H3,(H,21,22)
InChIKeyQKBGSNJHFRBGJP-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.09
Rot. Bonds5

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

2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 57110114) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID57110114
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)c1ccccc1C1C(C(=O)O)C(C)=NC(C=O)C1C(=O)OC
InChIInChI=1S/C18H19NO7/c1-9-13(16(21)22)14(15(18(24)26-3)12(8-20)19-9)10-6-4-5-7-11(10)17(23)25-2/h4-8,12-15H,1-3H3,(H,21,22)
InChIKeyQKBGSNJHFRBGJP-UHFFFAOYSA-N
XLogP1.09
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 57110114) is 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid is COC(=O)c1ccccc1C1C(C(=O)O)C(C)=NC(C=O)C1C(=O)OC.
What is the InChIKey of 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is QKBGSNJHFRBGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-9-13(16(21)22)14(15(18(24)26-3)12(8-20)19-9)10-6-4-5-7-11(10)17(23)25-2/h4-8,12-15H,1-3H3,(H,21,22).
What are the key properties of 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 57110114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).