5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate

C21H23N3O8 — CID 68741397

IUPAC5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCOCC2)nc1.COC(=O)c1ccc(C(=O)O)nc1
InChIInChI=1S/C13H16N2O4.C8H7NO4/c1-18-13(17)9-2-3-11(14-8-9)12(16)15-10-4-6-19-7-5-10;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-3,8,10H,4-7H2,1H3,(H,15,16);2-4H,1H3,(H,10,11)
InChIKeyFFSSPOXMDPLVLB-UHFFFAOYSA-N
MW445.43 g/mol
LogP1.34
Rot. Bonds5

About 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate

5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate (PubChem CID 68741397) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate
PubChem CID68741397
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Name5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCOCC2)nc1.COC(=O)c1ccc(C(=O)O)nc1
InChIInChI=1S/C13H16N2O4.C8H7NO4/c1-18-13(17)9-2-3-11(14-8-9)12(16)15-10-4-6-19-7-5-10;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-3,8,10H,4-7H2,1H3,(H,15,16);2-4H,1H3,(H,10,11)
InChIKeyFFSSPOXMDPLVLB-UHFFFAOYSA-N
XLogP1.34
TPSA154.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate?
The IUPAC name of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate (CID 68741397) is 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate.
What is the SMILES notation for 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate?
The canonical SMILES for 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NC2CCOCC2)nc1.COC(=O)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate?
The InChIKey is FFSSPOXMDPLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.C8H7NO4/c1-18-13(17)9-2-3-11(14-8-9)12(16)15-10-4-6-19-7-5-10;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-3,8,10H,4-7H2,1H3,(H,15,16);2-4H,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate?
5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate is sourced from PubChem (CID 68741397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).