ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate

C13H17NO5 — CID 171897496

IUPACethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cncc(C(C)=O)c1
InChIInChI=1S/C13H17NO5/c1-3-19-12(17)5-11(16)13(18)10-4-9(8(2)15)6-14-7-10/h4,6-7,11,13,16,18H,3,5H2,1-2H3
InChIKeyMAPKFQRIDIRTGX-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.63
Rot. Bonds6

About ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate

ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171897496) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171897496
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cncc(C(C)=O)c1
InChIInChI=1S/C13H17NO5/c1-3-19-12(17)5-11(16)13(18)10-4-9(8(2)15)6-14-7-10/h4,6-7,11,13,16,18H,3,5H2,1-2H3
InChIKeyMAPKFQRIDIRTGX-UHFFFAOYSA-N
XLogP0.63
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899288
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897347
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate (CID 171897496) is ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cncc(C(C)=O)c1.
What is the InChIKey of ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is MAPKFQRIDIRTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-12(17)5-11(16)13(18)10-4-9(8(2)15)6-14-7-10/h4,6-7,11,13,16,18H,3,5H2,1-2H3.
What are the key properties of ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate?
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 267.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).