tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate

C23H38F4O3 — CID 23405559

IUPACtert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate
SMILESCC1C2CC(CC(F)OC(C)(C)C)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H38F4O3/c1-13-14-9-15(11-18(24)29-20(2,3)4)16(10-14)17(13)12-22(8,23(25,26)27)19(28)30-21(5,6)7/h13-18H,9-12H2,1-8H3
InChIKeyDJJWZOAYXCCSCG-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.70
Rot. Bonds6

About tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate

tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate (PubChem CID 23405559) has the molecular formula C23H38F4O3 and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate
PubChem CID23405559
Molecular FormulaC23H38F4O3
Molecular Weight438.55 g/mol
Exact Mass438.28
IUPAC Nametert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate
SMILESCC1C2CC(CC(F)OC(C)(C)C)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H38F4O3/c1-13-14-9-15(11-18(24)29-20(2,3)4)16(10-14)17(13)12-22(8,23(25,26)27)19(28)30-21(5,6)7/h13-18H,9-12H2,1-8H3
InChIKeyDJJWZOAYXCCSCG-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933110
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
CID 20587146
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756276
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296
Methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate
CID 20759718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate (CID 23405559) is tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate is CC1C2CC(CC(F)OC(C)(C)C)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate?
The InChIKey is DJJWZOAYXCCSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F4O3/c1-13-14-9-15(11-18(24)29-20(2,3)4)16(10-14)17(13)12-22(8,23(25,26)27)19(28)30-21(5,6)7/h13-18H,9-12H2,1-8H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate?
tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate has a molecular weight of 438.55 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate is sourced from PubChem (CID 23405559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).