tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C24H38F3NO4Si — CID 58968670

IUPACtert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C24H38F3NO4Si/c1-21(2,3)32-20(29)28-13-11-23(30,12-14-28)19-10-9-18(24(25,26)27)15-17(19)16-31-33(7,8)22(4,5)6/h9-10,15,30H,11-14,16H2,1-8H3
InChIKeyBHLMMIWHTVKXOC-UHFFFAOYSA-N
MW489.65 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 58968670) has the molecular formula C24H38F3NO4Si and a molecular weight of 489.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID58968670
Molecular FormulaC24H38F3NO4Si
Molecular Weight489.65 g/mol
Exact Mass489.25
IUPAC Nametert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C24H38F3NO4Si/c1-21(2,3)32-20(29)28-13-11-23(30,12-14-28)19-10-9-18(24(25,26)27)15-17(19)16-31-33(7,8)22(4,5)6/h9-10,15,30H,11-14,16H2,1-8H3
InChIKeyBHLMMIWHTVKXOC-UHFFFAOYSA-N
XLogP6.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 58968670) is tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is BHLMMIWHTVKXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3NO4Si/c1-21(2,3)32-20(29)28-13-11-23(30,12-14-28)19-10-9-18(24(25,26)27)15-17(19)16-31-33(7,8)22(4,5)6/h9-10,15,30H,11-14,16H2,1-8H3.
What are the key properties of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 489.65 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58968670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).