3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid

C11H11NO6 — CID 174447449

IUPAC3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
SMILESO=C(O)CC(OC(=O)c1ccccc1)C(=O)NO
InChIInChI=1S/C11H11NO6/c13-9(14)6-8(10(15)12-17)18-11(16)7-4-2-1-3-5-7/h1-5,8,17H,6H2,(H,12,15)(H,13,14)
InChIKeyUKKCQGSWRXLFMT-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.19
Rot. Bonds5

About 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid

3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid (PubChem CID 174447449) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
PubChem CID174447449
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
SMILESO=C(O)CC(OC(=O)c1ccccc1)C(=O)NO
InChIInChI=1S/C11H11NO6/c13-9(14)6-8(10(15)12-17)18-11(16)7-4-2-1-3-5-7/h1-5,8,17H,6H2,(H,12,15)(H,13,14)
InChIKeyUKKCQGSWRXLFMT-UHFFFAOYSA-N
XLogP0.19
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxybutanedioic acid;pyrrole-2,5-dione
CID 68672727
2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
CID 153349547
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
CID 20593255
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
2-benzoyloxy-2-chloroacetic acid
CID 173354746
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate
CID 69000068

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid?
The IUPAC name of 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid (CID 174447449) is 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid?
The canonical SMILES for 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid is O=C(O)CC(OC(=O)c1ccccc1)C(=O)NO.
What is the InChIKey of 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid?
The InChIKey is UKKCQGSWRXLFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c13-9(14)6-8(10(15)12-17)18-11(16)7-4-2-1-3-5-7/h1-5,8,17H,6H2,(H,12,15)(H,13,14).
What are the key properties of 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid?
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid is sourced from PubChem (CID 174447449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).