ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate

C12H17NO4 — CID 71252994

IUPACethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cnc(C)c(O)c1CO
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)5-4-9-6-13-8(2)12(16)10(9)7-14/h6,14,16H,3-5,7H2,1-2H3
InChIKeyMBYMGNSMTMFPTQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.08
Rot. Bonds5

About ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate

ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate (PubChem CID 71252994) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
PubChem CID71252994
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cnc(C)c(O)c1CO
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)5-4-9-6-13-8(2)12(16)10(9)7-14/h6,14,16H,3-5,7H2,1-2H3
InChIKeyMBYMGNSMTMFPTQ-UHFFFAOYSA-N
XLogP1.08
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]propanoate
CID 139770420
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
ethyl 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate
CID 45097237
ethyl 2-(5-hydroxy-4,6-dimethyl-3-pyridinyl)acetate
CID 129116376
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 162159235
bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium
CID 69100000
potassium;hydride;5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 174533027
4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one
CID 58139381
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
CID 24794348
1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
CID 23342911
1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone
CID 90678912

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate (CID 71252994) is ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate is CCOC(=O)CCc1cnc(C)c(O)c1CO.
What is the InChIKey of ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate?
The InChIKey is MBYMGNSMTMFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(15)5-4-9-6-13-8(2)12(16)10(9)7-14/h6,14,16H,3-5,7H2,1-2H3.
What are the key properties of ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate?
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate is sourced from PubChem (CID 71252994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).