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

C13H17NO4 — CID 10586834

IUPACethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C13H17NO4/c1-3-18-12(16)13(2,11(15)14-17)9-10-7-5-4-6-8-10/h4-8,17H,3,9H2,1-2H3,(H,14,15)
InChIKeyPVHIFSFEBLXSME-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.30
Rot. Bonds5

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

ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate (PubChem CID 10586834) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate
PubChem CID10586834
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C13H17NO4/c1-3-18-12(16)13(2,11(15)14-17)9-10-7-5-4-6-8-10/h4-8,17H,3,9H2,1-2H3,(H,14,15)
InChIKeyPVHIFSFEBLXSME-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.30
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)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate (CID 10586834) is ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(Cc1ccccc1)C(=O)NO.
What is the InChIKey of ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate?
The InChIKey is PVHIFSFEBLXSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-12(16)13(2,11(15)14-17)9-10-7-5-4-6-8-10/h4-8,17H,3,9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate?
ethyl 2-benzyl-3-(hydroxyamino)-2-methyl-3-oxopropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.30, 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)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 10586834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).