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

C25H40F3NO4Si — CID 58968693

IUPACtert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate
SMILESCOC1(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H40F3NO4Si/c1-22(2,3)33-21(30)29-14-12-24(31-7,13-15-29)20-11-10-19(25(26,27)28)16-18(20)17-32-34(8,9)23(4,5)6/h10-11,16H,12-15,17H2,1-9H3
InChIKeyLCOMGCAQQSSPIX-UHFFFAOYSA-N
MW503.68 g/mol
LogP7.10
Rot. Bonds5

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

tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate (PubChem CID 58968693) has the molecular formula C25H40F3NO4Si and a molecular weight of 503.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate
PubChem CID58968693
Molecular FormulaC25H40F3NO4Si
Molecular Weight503.68 g/mol
Exact Mass503.27
IUPAC Nametert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate
SMILESCOC1(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H40F3NO4Si/c1-22(2,3)33-21(30)29-14-12-24(31-7,13-15-29)20-11-10-19(25(26,27)28)16-18(20)17-32-34(8,9)23(4,5)6/h10-11,16H,12-15,17H2,1-9H3
InChIKeyLCOMGCAQQSSPIX-UHFFFAOYSA-N
XLogP7.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 57.10
H-Bond Donors ≤ 50
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-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate (CID 58968693) is tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate is COC1(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate?
The InChIKey is LCOMGCAQQSSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F3NO4Si/c1-22(2,3)33-21(30)29-14-12-24(31-7,13-15-29)20-11-10-19(25(26,27)28)16-18(20)17-32-34(8,9)23(4,5)6/h10-11,16H,12-15,17H2,1-9H3.
What are the key properties of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate?
tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylate has a molecular weight of 503.68 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 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-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 58968693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).