(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

C15H19F3O4 — CID 58823633

IUPAC(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-4-14(3,15(16,17)18)12(20)22-10-9-7-5-13(10,2)6-8(7)11(19)21-9/h7-10H,4-6H2,1-3H3
InChIKeyCZQILCWVSYOODT-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.85
Rot. Bonds3

About (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58823633) has the molecular formula C15H19F3O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58823633
Molecular FormulaC15H19F3O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-4-14(3,15(16,17)18)12(20)22-10-9-7-5-13(10,2)6-8(7)11(19)21-9/h7-10H,4-6H2,1-3H3
InChIKeyCZQILCWVSYOODT-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58823611
2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 163807294
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 89030234
2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 20576379
methane;(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 159169302
1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate
CID 89004952
(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59502978
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
CID 159023338
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
(8-ethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
CID 91363596

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58823633) is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1C2OC(=O)C3CC1(C)CC32)C(F)(F)F.
What is the InChIKey of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is CZQILCWVSYOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O4/c1-4-14(3,15(16,17)18)12(20)22-10-9-7-5-13(10,2)6-8(7)11(19)21-9/h7-10H,4-6H2,1-3H3.
What are the key properties of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 320.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58823633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).