ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate

C14H15F2NO4 — CID 54590608

IUPACethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate
SMILESCCOC(=O)C(CC(F)(F)C(N)=O)C(=O)c1ccccc1
InChIInChI=1S/C14H15F2NO4/c1-2-21-12(19)10(8-14(15,16)13(17)20)11(18)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,17,20)
InChIKeyNGLGDNTWCMMEOU-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.56
Rot. Bonds7

About ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate

ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate (PubChem CID 54590608) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate
PubChem CID54590608
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Nameethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate
SMILESCCOC(=O)C(CC(F)(F)C(N)=O)C(=O)c1ccccc1
InChIInChI=1S/C14H15F2NO4/c1-2-21-12(19)10(8-14(15,16)13(17)20)11(18)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,17,20)
InChIKeyNGLGDNTWCMMEOU-UHFFFAOYSA-N
XLogP1.56
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate?
The IUPAC name of ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate (CID 54590608) is ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate.
What is the SMILES notation for ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate?
The canonical SMILES for ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate is CCOC(=O)C(CC(F)(F)C(N)=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate?
The InChIKey is NGLGDNTWCMMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-2-21-12(19)10(8-14(15,16)13(17)20)11(18)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,17,20).
What are the key properties of ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate?
ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate has a molecular weight of 299.27 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-benzoyl-4,4-difluoro-5-oxopentanoate is sourced from PubChem (CID 54590608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).