diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

C16H21FO4 — CID 102259524

IUPACdiethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C(F)=C(C3CC3)C2C1
InChIInChI=1S/C16H21FO4/c1-3-20-14(18)16(15(19)21-4-2)7-10-11(8-16)13(17)12(10)9-5-6-9/h9-11H,3-8H2,1-2H3
InChIKeyCQXGDUNCLFEUCP-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.77
Rot. Bonds5

About diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate

diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (PubChem CID 102259524) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
PubChem CID102259524
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Namediethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C(F)=C(C3CC3)C2C1
InChIInChI=1S/C16H21FO4/c1-3-20-14(18)16(15(19)21-4-2)7-10-11(8-16)13(17)12(10)9-5-6-9/h9-11H,3-8H2,1-2H3
InChIKeyCQXGDUNCLFEUCP-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate (CID 102259524) is diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2C(F)=C(C3CC3)C2C1.
What is the InChIKey of diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
The InChIKey is CQXGDUNCLFEUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-3-20-14(18)16(15(19)21-4-2)7-10-11(8-16)13(17)12(10)9-5-6-9/h9-11H,3-8H2,1-2H3.
What are the key properties of diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate?
diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate is sourced from PubChem (CID 102259524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).