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

C20H29F3O5 — CID 58030955

IUPAC[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H29F3O5/c1-11(2)16(24)26-15-9-12-7-13(15)8-14(12)10-19(6,20(21,22)23)28-17(25)27-18(3,4)5/h12-15H,1,7-10H2,2-6H3
InChIKeyVXQTYUNRMSXWIC-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.18
Rot. Bonds5

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

[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 58030955) has the molecular formula C20H29F3O5 and a molecular weight of 406.44 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-methylprop-2-enoate.

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-methylprop-2-enoate
PubChem CID58030955
Molecular FormulaC20H29F3O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H29F3O5/c1-11(2)16(24)26-15-9-12-7-13(15)8-14(12)10-19(6,20(21,22)23)28-17(25)27-18(3,4)5/h12-15H,1,7-10H2,2-6H3
InChIKeyVXQTYUNRMSXWIC-UHFFFAOYSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Acetoxymethylnorborn-2-yl methacrylate
CID 58819278
Methyl 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
CID 144414205
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 20762810
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22088759
2-(Trifluoromethyl)acrylic acid 5-[2-hydroxy-2-(trifluoromethyl)-3,3,3-trifluoropropyl]norbornane-2-yl ester
CID 23597960
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57605493
[4,4,4-Trifluoro-2-methyl-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate
CID 57682270
[3-Fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57824165
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57824187
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 57824203
2,2,3,3,4,4,5,5-Octafluoropentyl 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 57824209
[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

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-methylprop-2-enoate?
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-methylprop-2-enoate (CID 58030955) is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
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-methylprop-2-enoate?
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-methylprop-2-enoate is C=C(C)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-methylprop-2-enoate?
The InChIKey is VXQTYUNRMSXWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O5/c1-11(2)16(24)26-15-9-12-7-13(15)8-14(12)10-19(6,20(21,22)23)28-17(25)27-18(3,4)5/h12-15H,1,7-10H2,2-6H3.
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-methylprop-2-enoate?
[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 5.18, 5 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-methylprop-2-enoate is sourced from PubChem (CID 58030955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).