[4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate

C9H11NO8 — CID 143021421

IUPAC[4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=C(ON)C(=O)OC1C(O)CO
InChIInChI=1S/C9H11NO8/c1-3(12)8(14)17-6-5(4(13)2-11)16-9(15)7(6)18-10/h4-5,11,13H,2,10H2,1H3
InChIKeyQBBLZVXNGFFVIX-UHFFFAOYSA-N
MW261.19 g/mol
LogP-2.50
Rot. Bonds5

About [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate

[4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate (PubChem CID 143021421) has the molecular formula C9H11NO8 and a molecular weight of 261.19 g/mol. Its IUPAC name is [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate.

Molecular Properties

Compound Name[4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate
PubChem CID143021421
Molecular FormulaC9H11NO8
Molecular Weight261.19 g/mol
Exact Mass261.05
IUPAC Name[4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=C(ON)C(=O)OC1C(O)CO
InChIInChI=1S/C9H11NO8/c1-3(12)8(14)17-6-5(4(13)2-11)16-9(15)7(6)18-10/h4-5,11,13H,2,10H2,1H3
InChIKeyQBBLZVXNGFFVIX-UHFFFAOYSA-N
XLogP-2.50
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-2.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(1,2-dihydroxyethyl)-5-oxo-4-(2-oxopropanoyloxy)-2H-furan-3-yl]oxyazanium
CID 148577016
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate
CID 141231104
2-(1,2-dihydroxyethyl)-3-[methoxy(methyl)phosphoryl]oxy-4-methyl-2H-furan-5-one;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] acetate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] acetate;[2-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2H-furan-4-yl] 2-oxopropanoate;[2-(1,2-dihydroxyethyl)-4-methyl-5-oxo-2H-furan-3-yl] 2-oxopropanoate
CID 158666986
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate
CID 141231126
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] 2,3-dihydroxypropanoate
CID 176551611
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-hydroxy-2H-furan-5-one
CID 66655329
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67356932
(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
CID 22838487
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-methoxy-3-prop-2-enoxy-2H-furan-5-one
CID 10585525
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol
CID 121472747
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate
CID 90117374

Frequently Asked Questions

What is the IUPAC name of [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate?
The IUPAC name of [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate (CID 143021421) is [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate.
What is the SMILES notation for [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate?
The canonical SMILES for [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate is CC(=O)C(=O)OC1=C(ON)C(=O)OC1C(O)CO.
What is the InChIKey of [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate?
The InChIKey is QBBLZVXNGFFVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO8/c1-3(12)8(14)17-6-5(4(13)2-11)16-9(15)7(6)18-10/h4-5,11,13H,2,10H2,1H3.
What are the key properties of [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate?
[4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate has a molecular weight of 261.19 g/mol, XLogP of -2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-aminooxy-2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-3-yl] 2-oxopropanoate is sourced from PubChem (CID 143021421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).