tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C37H50F4O12 — CID 90687320

IUPACtert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3O6.C18H25FO6/c1-6-18(5,19(20,21)22)16(25)27-13-9-7-8-10(14(23)26-12(8)13)11(9)15(24)28-17(2,3)4;1-6-18(5,19)16(22)24-13-9-7-8-10(14(20)23-12(8)13)11(9)15(21)25-17(2,3)4/h8-13H,6-7H2,1-5H3;8-13H,6-7H2,1-5H3
InChIKeyCWHNHJBQBCMGSH-UHFFFAOYSA-N
MW762.79 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 90687320) has the molecular formula C37H50F4O12 and a molecular weight of 762.79 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID90687320
Molecular FormulaC37H50F4O12
Molecular Weight762.79 g/mol
Exact Mass762.32
IUPAC Nametert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3O6.C18H25FO6/c1-6-18(5,19(20,21)22)16(25)27-13-9-7-8-10(14(23)26-12(8)13)11(9)15(24)28-17(2,3)4;1-6-18(5,19)16(22)24-13-9-7-8-10(14(20)23-12(8)13)11(9)15(21)25-17(2,3)4/h8-13H,6-7H2,1-5H3;8-13H,6-7H2,1-5H3
InChIKeyCWHNHJBQBCMGSH-UHFFFAOYSA-N
XLogP5.21
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.79
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-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 tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 90687320) is tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is CWHNHJBQBCMGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O6.C18H25FO6/c1-6-18(5,19(20,21)22)16(25)27-13-9-7-8-10(14(23)26-12(8)13)11(9)15(24)28-17(2,3)4;1-6-18(5,19)16(22)24-13-9-7-8-10(14(20)23-12(8)13)11(9)15(21)25-17(2,3)4/h8-13H,6-7H2,1-5H3;8-13H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 762.79 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 90687320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).