diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

C14H19FO4 — CID 102259523

IUPACdiethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C(C)=C(F)C2C1
InChIInChI=1S/C14H19FO4/c1-4-18-12(16)14(13(17)19-5-2)6-9-8(3)11(15)10(9)7-14/h9-10H,4-7H2,1-3H3
InChIKeyGXWRIIKDEZWPRE-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.38
Rot. Bonds4

About diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (PubChem CID 102259523) has the molecular formula C14H19FO4 and a molecular weight of 270.30 g/mol. Its IUPAC name is diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
PubChem CID102259523
Molecular FormulaC14H19FO4
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Namediethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C(C)=C(F)C2C1
InChIInChI=1S/C14H19FO4/c1-4-18-12(16)14(13(17)19-5-2)6-9-8(3)11(15)10(9)7-14/h9-10H,4-7H2,1-3H3
InChIKeyGXWRIIKDEZWPRE-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.38
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

Diethyl 6-fluoro-7-trimethylsilylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 50901532
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
Diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259524
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
Diethyl 4-methylbicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
CID 14272251

Frequently Asked Questions

What is the IUPAC name of diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (CID 102259523) is diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2C(C)=C(F)C2C1.
What is the InChIKey of diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The InChIKey is GXWRIIKDEZWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4/c1-4-18-12(16)14(13(17)19-5-2)6-9-8(3)11(15)10(9)7-14/h9-10H,4-7H2,1-3H3.
What are the key properties of diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate has a molecular weight of 270.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-fluoro-7-methylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is sourced from PubChem (CID 102259523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).