tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate

C20H25F3O6 — CID 158334240

IUPACtert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CCOC1=O)C(F)(F)F.CC(C)(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18O2.C8H7F3O4/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-4(8(9,10)11)6(12)15-5-2-3-14-7(5)13/h4-5,8-10H,6-7H2,1-3H3;5H,1-3H2
InChIKeyGQJPFJDUVQMVSS-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate

tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 158334240) has the molecular formula C20H25F3O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID158334240
Molecular FormulaC20H25F3O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Nametert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CCOC1=O)C(F)(F)F.CC(C)(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18O2.C8H7F3O4/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-4(8(9,10)11)6(12)15-5-2-3-14-7(5)13/h4-5,8-10H,6-7H2,1-3H3;5H,1-3H2
InChIKeyGQJPFJDUVQMVSS-UHFFFAOYSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate
CID 158986271
[2-Oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] prop-2-enoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-(trifluoromethyl)prop-2-enoate
CID 160371755
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2R,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101601200
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,2R,4R)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101601201
(2-Oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59711428
[2-[1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 68379335
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 68379338
(5,5-Dimethyl-2-oxooxolan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68823863
(1-Ethoxy-1-oxopropan-2-yl) bicyclo[2.2.1]hept-2-ene-2-carboxylate;furan-2,5-dione
CID 88162531
Tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate
CID 88981045

Frequently Asked Questions

What is the IUPAC name of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate (CID 158334240) is tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CCOC1=O)C(F)(F)F.CC(C)(C)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is GQJPFJDUVQMVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C8H7F3O4/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-4(8(9,10)11)6(12)15-5-2-3-14-7(5)13/h4-5,8-10H,6-7H2,1-3H3;5H,1-3H2.
What are the key properties of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 418.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 158334240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).