2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate

C17H29F3O3Si — CID 101441845

IUPAC2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CCC[C@]1(C)C[C@H]2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H29F3O3Si/c1-14(2,3)24(5,6)23-16-9-7-8-15(16,4)10-12(16)13(21)22-11-17(18,19)20/h12H,7-11H2,1-6H3/t12-,15+,16+/m0/s1
InChIKeyPFYXRGWEBNRGMD-APHBMKBZSA-N
MW366.50 g/mol
LogP5.06
Rot. Bonds4

About 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate

2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 101441845) has the molecular formula C17H29F3O3Si and a molecular weight of 366.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
PubChem CID101441845
Molecular FormulaC17H29F3O3Si
Molecular Weight366.50 g/mol
Exact Mass366.18
IUPAC Name2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CCC[C@]1(C)C[C@H]2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H29F3O3Si/c1-14(2,3)24(5,6)23-16-9-7-8-15(16,4)10-12(16)13(21)22-11-17(18,19)20/h12H,7-11H2,1-6H3/t12-,15+,16+/m0/s1
InChIKeyPFYXRGWEBNRGMD-APHBMKBZSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 11751245
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 12177251
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 12177261
2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
CID 24744873
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 101371470
2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 101441847
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 134918796
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 134918927
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 134918928
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 134918929
methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 59672169
methyl (1S,5R,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 134901506

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate (CID 101441845) is 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)[Si](C)(C)O[C@@]12CCC[C@]1(C)C[C@H]2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is PFYXRGWEBNRGMD-APHBMKBZSA-N. The full InChI is InChI=1S/C17H29F3O3Si/c1-14(2,3)24(5,6)23-16-9-7-8-15(16,4)10-12(16)13(21)22-11-17(18,19)20/h12H,7-11H2,1-6H3/t12-,15+,16+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?
2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 101441845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).