ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate

C12H15NO4 — CID 10728558

IUPACethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C12H15NO4/c1-2-17-12(15)10(11(14)13-16)8-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3,(H,13,14)
InChIKeyOMXNRRSBGWIVMU-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.91
Rot. Bonds5

About ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate

ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate (PubChem CID 10728558) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate
PubChem CID10728558
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C12H15NO4/c1-2-17-12(15)10(11(14)13-16)8-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3,(H,13,14)
InChIKeyOMXNRRSBGWIVMU-UHFFFAOYSA-N
XLogP0.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.91
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate (CID 10728558) is ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)NO.
What is the InChIKey of ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate?
The InChIKey is OMXNRRSBGWIVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-12(15)10(11(14)13-16)8-9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3,(H,13,14).
What are the key properties of ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate?
ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate has a molecular weight of 237.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate is sourced from PubChem (CID 10728558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).