methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate

C13H17NO6 — CID 171866774

IUPACmethyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate
SMILESCCOC(=O)C(O)C(O)c1cnc(C(=O)OC)c(C)c1
InChIInChI=1S/C13H17NO6/c1-4-20-13(18)11(16)10(15)8-5-7(2)9(14-6-8)12(17)19-3/h5-6,10-11,15-16H,4H2,1-3H3
InChIKeyKCEHBANBIBNGSJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.13
Rot. Bonds5

About methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate

methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate (PubChem CID 171866774) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate
PubChem CID171866774
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate
SMILESCCOC(=O)C(O)C(O)c1cnc(C(=O)OC)c(C)c1
InChIInChI=1S/C13H17NO6/c1-4-20-13(18)11(16)10(15)8-5-7(2)9(14-6-8)12(17)19-3/h5-6,10-11,15-16H,4H2,1-3H3
InChIKeyKCEHBANBIBNGSJ-UHFFFAOYSA-N
XLogP0.13
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate (CID 171866774) is methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate is CCOC(=O)C(O)C(O)c1cnc(C(=O)OC)c(C)c1.
What is the InChIKey of methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate?
The InChIKey is KCEHBANBIBNGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-4-20-13(18)11(16)10(15)8-5-7(2)9(14-6-8)12(17)19-3/h5-6,10-11,15-16H,4H2,1-3H3.
What are the key properties of methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate?
methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 171866774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).