diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate

C17H17FO6 — CID 102492449

IUPACdiethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
SMILESC=C1C(=O)OC(C(=O)OCC)(C(=O)OCC)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FO6/c1-4-22-15(20)17(16(21)23-5-2)13(10(3)14(19)24-17)11-6-8-12(18)9-7-11/h6-9,13H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyZJGHVILZHUQKOD-CYBMUJFWSA-N
MW336.32 g/mol
LogP1.89
Rot. Bonds5

About diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate

diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate (PubChem CID 102492449) has the molecular formula C17H17FO6 and a molecular weight of 336.32 g/mol. Its IUPAC name is diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
PubChem CID102492449
Molecular FormulaC17H17FO6
Molecular Weight336.32 g/mol
Exact Mass336.10
IUPAC Namediethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
SMILESC=C1C(=O)OC(C(=O)OCC)(C(=O)OCC)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FO6/c1-4-22-15(20)17(16(21)23-5-2)13(10(3)14(19)24-17)11-6-8-12(18)9-7-11/h6-9,13H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyZJGHVILZHUQKOD-CYBMUJFWSA-N
XLogP1.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate
CID 11668113
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
ethyl 3-cyclopropyl-2-(4-fluorophenyl)-2H-1-benzofuran-3-carboxylate
CID 172816125
ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 7102147
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate
CID 162621155
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate
CID 95932127
ethyl 2-(4-fluorophenyl)-1-(methylcarbamoylamino)cyclopropane-1-carboxylate
CID 46933605
ethyl (4S,5S)-4-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 101256670
ethyl (1S,3S,3aR,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765320
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
The IUPAC name of diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate (CID 102492449) is diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate is C=C1C(=O)OC(C(=O)OCC)(C(=O)OCC)[C@H]1c1ccc(F)cc1.
What is the InChIKey of diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
The InChIKey is ZJGHVILZHUQKOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FO6/c1-4-22-15(20)17(16(21)23-5-2)13(10(3)14(19)24-17)11-6-8-12(18)9-7-11/h6-9,13H,3-5H2,1-2H3/t13-/m1/s1.
What are the key properties of diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate has a molecular weight of 336.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate is sourced from PubChem (CID 102492449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).