2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate

C17H29F3O3Si — CID 101145135

IUPAC2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H29F3O3Si/c1-15(2,3)24(4,5)23-16-9-7-6-8-12(16)10-13(16)14(21)22-11-17(18,19)20/h12-13H,6-11H2,1-5H3/t12-,13-,16+/m0/s1
InChIKeyBXKDKZFQGXJDTH-HEHGZKQESA-N
MW366.50 g/mol
LogP5.06
Rot. Bonds4

About 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate

2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate (PubChem CID 101145135) has the molecular formula C17H29F3O3Si and a molecular weight of 366.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
PubChem CID101145135
Molecular FormulaC17H29F3O3Si
Molecular Weight366.50 g/mol
Exact Mass366.18
IUPAC Name2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H29F3O3Si/c1-15(2,3)24(4,5)23-16-9-7-6-8-12(16)10-13(16)14(21)22-11-17(18,19)20/h12-13H,6-11H2,1-5H3/t12-,13-,16+/m0/s1
InChIKeyBXKDKZFQGXJDTH-HEHGZKQESA-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,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 11259427
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 12149881
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 12177258
2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
CID 24744873
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate
CID 101338554
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101371468
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 101371471
2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate
CID 101441844
2,2,2-trifluoroethyl (1R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 101441846
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918586
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918667
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 134919055

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate (CID 101145135) is 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is BXKDKZFQGXJDTH-HEHGZKQESA-N. The full InChI is InChI=1S/C17H29F3O3Si/c1-15(2,3)24(4,5)23-16-9-7-6-8-12(16)10-13(16)14(21)22-11-17(18,19)20/h12-13H,6-11H2,1-5H3/t12-,13-,16+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate?
2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-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 (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 101145135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).