ethyl 3-oxo-2-phenylbutanimidate

C12H15NO2 — CID 24973924

IUPACethyl 3-oxo-2-phenylbutanimidate
SMILES[H]/N=C(\OCC)C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(13)11(9(2)14)10-7-5-4-6-8-10/h4-8,11,13H,3H2,1-2H3/b13-12-
InChIKeyYJDAQMQMMLAZOB-SEYXRHQNSA-N
MW205.26 g/mol
LogP2.37
Rot. Bonds4

About ethyl 3-oxo-2-phenylbutanimidate

ethyl 3-oxo-2-phenylbutanimidate (PubChem CID 24973924) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenylbutanimidate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenylbutanimidate
PubChem CID24973924
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 3-oxo-2-phenylbutanimidate
SMILES[H]/N=C(\OCC)C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(13)11(9(2)14)10-7-5-4-6-8-10/h4-8,11,13H,3H2,1-2H3/b13-12-
InChIKeyYJDAQMQMMLAZOB-SEYXRHQNSA-N
XLogP2.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
acetyl 3-oxo-2-phenylbutanoate
CID 174449027
fluoro 3-oxo-2-phenylbutanoate
CID 175606788
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
CID 57074835
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-phenylbutanimidate?
The IUPAC name of ethyl 3-oxo-2-phenylbutanimidate (CID 24973924) is ethyl 3-oxo-2-phenylbutanimidate.
What is the SMILES notation for ethyl 3-oxo-2-phenylbutanimidate?
The canonical SMILES for ethyl 3-oxo-2-phenylbutanimidate is [H]/N=C(\OCC)C(C(C)=O)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-2-phenylbutanimidate?
The InChIKey is YJDAQMQMMLAZOB-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-15-12(13)11(9(2)14)10-7-5-4-6-8-10/h4-8,11,13H,3H2,1-2H3/b13-12-.
What are the key properties of ethyl 3-oxo-2-phenylbutanimidate?
ethyl 3-oxo-2-phenylbutanimidate has a molecular weight of 205.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenylbutanimidate is sourced from PubChem (CID 24973924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).