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

C19H27F3O5 — CID 58030959

IUPAC[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3O5/c1-10(2)15(23)25-14-9-11-7-12(14)8-13(11)18(6,19(20,21)22)27-16(24)26-17(3,4)5/h11-14H,1,7-9H2,2-6H3
InChIKeyCUGCEDVOLIRBRE-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.79
Rot. Bonds4

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

[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 58030959) has the molecular formula C19H27F3O5 and a molecular weight of 392.41 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-methylprop-2-enoate.

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-methylprop-2-enoate
PubChem CID58030959
Molecular FormulaC19H27F3O5
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2C(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3O5/c1-10(2)15(23)25-14-9-11-7-12(14)8-13(11)18(6,19(20,21)22)27-16(24)26-17(3,4)5/h11-14H,1,7-9H2,2-6H3
InChIKeyCUGCEDVOLIRBRE-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate 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-methylprop-2-enoate?
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-methylprop-2-enoate (CID 58030959) is [5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
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-methylprop-2-enoate?
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-methylprop-2-enoate is C=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-methylprop-2-enoate?
The InChIKey is CUGCEDVOLIRBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O5/c1-10(2)15(23)25-14-9-11-7-12(14)8-13(11)18(6,19(20,21)22)27-16(24)26-17(3,4)5/h11-14H,1,7-9H2,2-6H3.
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-methylprop-2-enoate?
[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 4.79, 4 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-methylprop-2-enoate is sourced from PubChem (CID 58030959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).