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

C21H32F3NO4Si — CID 67091605

IUPAC4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid
SMILESCOC1(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C21H32F3NO4Si/c1-19(2,3)30(5,6)29-14-15-13-16(21(22,23)24)7-8-17(15)20(28-4)9-11-25(12-10-20)18(26)27/h7-8,13H,9-12,14H2,1-6H3,(H,26,27)
InChIKeyDYPZJZOUWBDXCQ-UHFFFAOYSA-N
MW447.57 g/mol
LogP5.84
Rot. Bonds5

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

4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid (PubChem CID 67091605) has the molecular formula C21H32F3NO4Si and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid
PubChem CID67091605
Molecular FormulaC21H32F3NO4Si
Molecular Weight447.57 g/mol
Exact Mass447.21
IUPAC Name4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid
SMILESCOC1(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C21H32F3NO4Si/c1-19(2,3)30(5,6)29-14-15-13-16(21(22,23)24)7-8-17(15)20(28-4)9-11-25(12-10-20)18(26)27/h7-8,13H,9-12,14H2,1-6H3,(H,26,27)
InChIKeyDYPZJZOUWBDXCQ-UHFFFAOYSA-N
XLogP5.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid (CID 67091605) is 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid is COC1(c2ccc(C(F)(F)F)cc2CO[Si](C)(C)C(C)(C)C)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid?
The InChIKey is DYPZJZOUWBDXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO4Si/c1-19(2,3)30(5,6)29-14-15-13-16(21(22,23)24)7-8-17(15)20(28-4)9-11-25(12-10-20)18(26)27/h7-8,13H,9-12,14H2,1-6H3,(H,26,27).
What are the key properties of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid?
4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid has a molecular weight of 447.57 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67091605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).