diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H20O4 — CID 23374684

IUPACdiethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h8-11H,3-7H2,1-2H3
InChIKeyYRPNQIAJKKZJBQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.77
Rot. Bonds4

About diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23374684) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23374684
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h8-11H,3-7H2,1-2H3
InChIKeyYRPNQIAJKKZJBQ-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl bicyclo[2.2.1]heptane-2,3-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 bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23374684) is diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C1C2CCC(C2)C1C(=O)OCC.
What is the InChIKey of diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is YRPNQIAJKKZJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h8-11H,3-7H2,1-2H3.
What are the key properties of diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23374684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).