diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

C13H17FO4 — CID 102259527

IUPACdiethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C=C(F)C2C1
InChIInChI=1S/C13H17FO4/c1-3-17-11(15)13(12(16)18-4-2)6-8-5-10(14)9(8)7-13/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyYRIIRVXYCJRNNU-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.99
Rot. Bonds4

About diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (PubChem CID 102259527) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
PubChem CID102259527
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Namediethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C=C(F)C2C1
InChIInChI=1S/C13H17FO4/c1-3-17-11(15)13(12(16)18-4-2)6-8-5-10(14)9(8)7-13/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyYRIIRVXYCJRNNU-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.99
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 allyl-2-cyclopenten-1-ylmalonate
CID 15162980
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
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
Dimethyl 3-methylidene-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
CID 11242197
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11780453
diethyl (3aS,4Z,8Z,9aR)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 13808143

Frequently Asked Questions

What is the IUPAC name of diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (CID 102259527) is diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2C=C(F)C2C1.
What is the InChIKey of diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The InChIKey is YRIIRVXYCJRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-3-17-11(15)13(12(16)18-4-2)6-8-5-10(14)9(8)7-13/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate has a molecular weight of 256.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is sourced from PubChem (CID 102259527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).