3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid

C15H15NO4 — CID 175161879

IUPAC3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=CCC(Cc2ccccc2)(C(=O)O)C=N1
InChIInChI=1S/C15H15NO4/c1-20-13(17)12-7-8-15(10-16-12,14(18)19)9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyVUHYEOQJXROEGE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.83
Rot. Bonds4

About 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid

3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid (PubChem CID 175161879) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid
PubChem CID175161879
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=CCC(Cc2ccccc2)(C(=O)O)C=N1
InChIInChI=1S/C15H15NO4/c1-20-13(17)12-7-8-15(10-16-12,14(18)19)9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyVUHYEOQJXROEGE-UHFFFAOYSA-N
XLogP1.83
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid (CID 175161879) is 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid is COC(=O)C1=CCC(Cc2ccccc2)(C(=O)O)C=N1.
What is the InChIKey of 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The InChIKey is VUHYEOQJXROEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-20-13(17)12-7-8-15(10-16-12,14(18)19)9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methoxycarbonyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175161879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).