ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate

C11H13NO4 — CID 10775444

IUPACethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(C(=O)NO)c1ccccc1
InChIInChI=1S/C11H13NO4/c1-2-16-11(14)9(10(13)12-15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,12,13)
InChIKeyGAGZCJQIQJEPOK-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.84
Rot. Bonds4

About ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate

ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate (PubChem CID 10775444) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
PubChem CID10775444
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(C(=O)NO)c1ccccc1
InChIInChI=1S/C11H13NO4/c1-2-16-11(14)9(10(13)12-15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,12,13)
InChIKeyGAGZCJQIQJEPOK-UHFFFAOYSA-N
XLogP0.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate?
The IUPAC name of ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate (CID 10775444) is ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate?
The canonical SMILES for ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate is CCOC(=O)C(C(=O)NO)c1ccccc1.
What is the InChIKey of ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate?
The InChIKey is GAGZCJQIQJEPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-16-11(14)9(10(13)12-15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate?
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate has a molecular weight of 223.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10775444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).