ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate

C12H17NO4 — CID 171896867

IUPACethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cncc(C)c1
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)5-10(14)12(16)9-4-8(2)6-13-7-9/h4,6-7,10,12,14,16H,3,5H2,1-2H3
InChIKeyWHJPRLYWMCJLTE-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate

ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate (PubChem CID 171896867) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
PubChem CID171896867
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cncc(C)c1
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)5-10(14)12(16)9-4-8(2)6-13-7-9/h4,6-7,10,12,14,16H,3,5H2,1-2H3
InChIKeyWHJPRLYWMCJLTE-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
CID 171896770
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
CID 171897836
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
CID 171897537
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897347

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate (CID 171896867) is ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate is CCOC(=O)CC(O)C(O)c1cncc(C)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate?
The InChIKey is WHJPRLYWMCJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(15)5-10(14)12(16)9-4-8(2)6-13-7-9/h4,6-7,10,12,14,16H,3,5H2,1-2H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate?
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate is sourced from PubChem (CID 171896867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).