2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C16H25FO4 — CID 88559899

IUPAC2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC2CC(C(=O)OCCF)C1C2
InChIInChI=1S/C16H25FO4/c1-4-16(2,3)15(19)21-13-9-10-7-11(13)12(8-10)14(18)20-6-5-17/h10-13H,4-9H2,1-3H3
InChIKeyXNZWKLJGEIFFFR-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.89
Rot. Bonds6

About 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 88559899) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID88559899
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC2CC(C(=O)OCCF)C1C2
InChIInChI=1S/C16H25FO4/c1-4-16(2,3)15(19)21-13-9-10-7-11(13)12(8-10)14(18)20-6-5-17/h10-13H,4-9H2,1-3H3
InChIKeyXNZWKLJGEIFFFR-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate 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 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 88559899) is 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCCF)C1C2.
What is the InChIKey of 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XNZWKLJGEIFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO4/c1-4-16(2,3)15(19)21-13-9-10-7-11(13)12(8-10)14(18)20-6-5-17/h10-13H,4-9H2,1-3H3.
What are the key properties of 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 300.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 88559899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).