[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C21H33F3O5 — CID 58030948

IUPAC[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H33F3O5/c1-8-19(5,6)16(25)27-15-11-12-9-13(15)10-14(12)20(7,21(22,23)24)29-17(26)28-18(2,3)4/h12-15H,8-11H2,1-7H3
InChIKeyLZCOSYIGPCOOGE-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.65
Rot. Bonds5

About [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 58030948) has the molecular formula C21H33F3O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID58030948
Molecular FormulaC21H33F3O5
Molecular Weight422.48 g/mol
Exact Mass422.23
IUPAC Name[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H33F3O5/c1-8-19(5,6)16(25)27-15-11-12-9-13(15)10-14(12)20(7,21(22,23)24)29-17(26)28-18(2,3)4/h12-15H,8-11H2,1-7H3
InChIKeyLZCOSYIGPCOOGE-UHFFFAOYSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 58030948) is [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is LZCOSYIGPCOOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O5/c1-8-19(5,6)16(25)27-15-11-12-9-13(15)10-14(12)20(7,21(22,23)24)29-17(26)28-18(2,3)4/h12-15H,8-11H2,1-7H3.
What are the key properties of [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 422.48 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58030948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).