methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate

C15H15NO5 — CID 71826619

IUPACmethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(c1cccnc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C15H15NO5/c1-9-6-12(17)14(19)15(21-9)11(7-13(18)20-2)10-4-3-5-16-8-10/h3-6,8,11,19H,7H2,1-2H3
InChIKeyITIJPSACVMIIFM-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate (PubChem CID 71826619) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate
PubChem CID71826619
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(c1cccnc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C15H15NO5/c1-9-6-12(17)14(19)15(21-9)11(7-13(18)20-2)10-4-3-5-16-8-10/h3-6,8,11,19H,7H2,1-2H3
InChIKeyITIJPSACVMIIFM-UHFFFAOYSA-N
XLogP1.74
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate (CID 71826619) is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate is COC(=O)CC(c1cccnc1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate?
The InChIKey is ITIJPSACVMIIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9-6-12(17)14(19)15(21-9)11(7-13(18)20-2)10-4-3-5-16-8-10/h3-6,8,11,19H,7H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate?
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate has a molecular weight of 289.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 71826619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).