ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate

C9H13NO5 — CID 171896770

IUPACethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnoc1
InChIInChI=1S/C9H13NO5/c1-2-14-8(12)3-7(11)9(13)6-4-10-15-5-6/h4-5,7,9,11,13H,2-3H2,1H3
InChIKeyWYUNIGSZVYVNEO-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.02
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate

ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate (PubChem CID 171896770) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
PubChem CID171896770
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Nameethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnoc1
InChIInChI=1S/C9H13NO5/c1-2-14-8(12)3-7(11)9(13)6-4-10-15-5-6/h4-5,7,9,11,13H,2-3H2,1H3
InChIKeyWYUNIGSZVYVNEO-UHFFFAOYSA-N
XLogP0.02
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
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 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate (CID 171896770) is ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate is CCOC(=O)CC(O)C(O)c1cnoc1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate?
The InChIKey is WYUNIGSZVYVNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-14-8(12)3-7(11)9(13)6-4-10-15-5-6/h4-5,7,9,11,13H,2-3H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate?
ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate has a molecular weight of 215.20 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate is sourced from PubChem (CID 171896770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).