[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate

C19H29F3O4 — CID 123205687

IUPAC[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2.C6H10O2/c1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9;1-4-8-6(7)5(2)3/h9-11H,3-7H2,1-2H3;2,4H2,1,3H3
InChIKeyUBEPIQUTHWXRLI-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.82
Rot. Bonds5

About [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate (PubChem CID 123205687) has the molecular formula C19H29F3O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate
PubChem CID123205687
Molecular FormulaC19H29F3O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2.C6H10O2/c1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9;1-4-8-6(7)5(2)3/h9-11H,3-7H2,1-2H3;2,4H2,1,3H3
InChIKeyUBEPIQUTHWXRLI-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 2-methyl-, 1,1'-((octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methylene)) ester
CID 3036975
2-Propenoic acid, 2-methyl-, bicyclo(2.2.1)hept-2-ylmethyl ester
CID 112032
(Bicyclo[2.2.1]heptan-2-yl)methyl 2-methylprop-2-enoate--butyl 2-methylprop-2-enoate (1/1)
CID 6455265
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 20762810
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methoxymethyl 2-methylprop-2-enoate
CID 57564916
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57824187
[5-[3,3,3-Trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 58030955
[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
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 58226098
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 58226181
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823668
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate
CID 58887020

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate?
The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate (CID 123205687) is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.CC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate?
The InChIKey is UBEPIQUTHWXRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2.C6H10O2/c1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9;1-4-8-6(7)5(2)3/h9-11H,3-7H2,1-2H3;2,4H2,1,3H3.
What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate?
[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).