dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C17H20O4 — CID 14357276

IUPACdimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(c3ccccc3)C(C2)C1C(=O)OC
InChIInChI=1S/C17H20O4/c1-20-16(18)14-11-8-12(10-6-4-3-5-7-10)13(9-11)15(14)17(19)21-2/h3-7,11-15H,8-9H2,1-2H3
InChIKeyWELJDVHVOYKQMW-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.39
Rot. Bonds3

About dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 14357276) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID14357276
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(c3ccccc3)C(C2)C1C(=O)OC
InChIInChI=1S/C17H20O4/c1-20-16(18)14-11-8-12(10-6-4-3-5-7-10)13(9-11)15(14)17(19)21-2/h3-7,11-15H,8-9H2,1-2H3
InChIKeyWELJDVHVOYKQMW-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 14357276) is dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CC(c3ccccc3)C(C2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is WELJDVHVOYKQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-16(18)14-11-8-12(10-6-4-3-5-7-10)13(9-11)15(14)17(19)21-2/h3-7,11-15H,8-9H2,1-2H3.
What are the key properties of dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 14357276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).