[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate

C21H32F4O5 — CID 58030929

IUPAC[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H32F4O5/c1-7-19(5,22)16(26)28-15-10-12-8-13(15)9-14(12)11-20(6,21(23,24)25)30-17(27)29-18(2,3)4/h12-15H,7-11H2,1-6H3
InChIKeyMAPPRRYGSTYTEG-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.75
Rot. Bonds6

About [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate

[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate (PubChem CID 58030929) has the molecular formula C21H32F4O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
PubChem CID58030929
Molecular FormulaC21H32F4O5
Molecular Weight440.47 g/mol
Exact Mass440.22
IUPAC Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H32F4O5/c1-7-19(5,22)16(26)28-15-10-12-8-13(15)9-14(12)11-20(6,21(23,24)25)30-17(27)29-18(2,3)4/h12-15H,7-11H2,1-6H3
InChIKeyMAPPRRYGSTYTEG-UHFFFAOYSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate (CID 58030929) is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate?
The InChIKey is MAPPRRYGSTYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F4O5/c1-7-19(5,22)16(26)28-15-10-12-8-13(15)9-14(12)11-20(6,21(23,24)25)30-17(27)29-18(2,3)4/h12-15H,7-11H2,1-6H3.
What are the key properties of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate?
[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate has a molecular weight of 440.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58030929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).