ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate

C12H17NO4 — CID 171896871

IUPACethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C)ccn1
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)7-10(14)12(16)9-6-8(2)4-5-13-9/h4-6,10,12,14,16H,3,7H2,1-2H3
InChIKeyXPUGLTYNMSBCBE-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate

ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate (PubChem CID 171896871) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
PubChem CID171896871
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C)ccn1
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)7-10(14)12(16)9-6-8(2)4-5-13-9/h4-6,10,12,14,16H,3,7H2,1-2H3
InChIKeyXPUGLTYNMSBCBE-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 (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propanoic acid
CID 170823470
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
ethyl 4-(5,6-diaminopyrazin-2-yl)-3,4-dihydroxybutanoate
CID 171897017
ethyl 3,4-dihydroxy-4-(1H-pyrazolo[3,4-c]pyridin-5-yl)butanoate
CID 171897561
2-amino-2-(4-methyl-2-pyridinyl)acetic acid
CID 55293255
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
CID 171897810
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate (CID 171896871) is ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate is CCOC(=O)CC(O)C(O)c1cc(C)ccn1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate?
The InChIKey is XPUGLTYNMSBCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(15)7-10(14)12(16)9-6-8(2)4-5-13-9/h4-6,10,12,14,16H,3,7H2,1-2H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate?
ethyl 3,4-dihydroxy-4-(4-methyl-2-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-(4-methyl-2-pyridinyl)butanoate is sourced from PubChem (CID 171896871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).