ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate

C12H17NO5 — CID 171897173

IUPACethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1c[nH]c(=O)cc1C
InChIInChI=1S/C12H17NO5/c1-3-18-11(16)5-9(14)12(17)8-6-13-10(15)4-7(8)2/h4,6,9,12,14,17H,3,5H2,1-2H3,(H,13,15)
InChIKeyOVTOIUFQGAFQDP-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.03
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate

ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate (PubChem CID 171897173) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate
PubChem CID171897173
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1c[nH]c(=O)cc1C
InChIInChI=1S/C12H17NO5/c1-3-18-11(16)5-9(14)12(17)8-6-13-10(15)4-7(8)2/h4,6,9,12,14,17H,3,5H2,1-2H3,(H,13,15)
InChIKeyOVTOIUFQGAFQDP-UHFFFAOYSA-N
XLogP0.03
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,2-dihydroxy-3-sulfanylpropyl)-4-methyl-1H-pyridin-2-one
CID 170819667
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 3-(4-methyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 58753933
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate
CID 171897622
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate (CID 171897173) is ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate is CCOC(=O)CC(O)C(O)c1c[nH]c(=O)cc1C.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate?
The InChIKey is OVTOIUFQGAFQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-18-11(16)5-9(14)12(17)8-6-13-10(15)4-7(8)2/h4,6,9,12,14,17H,3,5H2,1-2H3,(H,13,15).
What are the key properties of ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate?
ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate has a molecular weight of 255.27 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate is sourced from PubChem (CID 171897173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).