diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate

C15H19FO4 — CID 103973181

IUPACdiethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1cccc(F)c1
InChIInChI=1S/C15H19FO4/c1-4-15(13(17)19-5-2,14(18)20-6-3)11-8-7-9-12(16)10-11/h7-10H,4-6H2,1-3H3
InChIKeyBGLRSFMPZVASFW-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.60
Rot. Bonds6

About diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate

diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate (PubChem CID 103973181) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
PubChem CID103973181
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Namediethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1cccc(F)c1
InChIInChI=1S/C15H19FO4/c1-4-15(13(17)19-5-2,14(18)20-6-3)11-8-7-9-12(16)10-11/h7-10H,4-6H2,1-3H3
InChIKeyBGLRSFMPZVASFW-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
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-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
CID 107902577
ethyl 3-(diethylamino)-3-(3-fluorophenyl)pentanoate
CID 114873026
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)butanoate
CID 114871991
3-(3-fluorophenyl)-3-(methylamino)pentanamide
CID 114873102
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate (CID 103973181) is diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate is CCOC(=O)C(CC)(C(=O)OCC)c1cccc(F)c1.
What is the InChIKey of diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate?
The InChIKey is BGLRSFMPZVASFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-4-15(13(17)19-5-2,14(18)20-6-3)11-8-7-9-12(16)10-11/h7-10H,4-6H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate?
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate has a molecular weight of 282.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate is sourced from PubChem (CID 103973181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).