benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate

C21H31F4NO3Si — CID 67401396

IUPACbenzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
SMILESCC[Si](CC)(CC)OC(C(F)(F)F)C1(F)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H31F4NO3Si/c1-4-30(5-2,6-3)29-18(21(23,24)25)20(22)12-14-26(15-13-20)19(27)28-16-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3
InChIKeyXHZLZRNNMSOIAT-UHFFFAOYSA-N
MW449.56 g/mol
LogP6.08
Rot. Bonds8

About benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate

benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate (PubChem CID 67401396) has the molecular formula C21H31F4NO3Si and a molecular weight of 449.56 g/mol. Its IUPAC name is benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
PubChem CID67401396
Molecular FormulaC21H31F4NO3Si
Molecular Weight449.56 g/mol
Exact Mass449.20
IUPAC Namebenzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
SMILESCC[Si](CC)(CC)OC(C(F)(F)F)C1(F)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H31F4NO3Si/c1-4-30(5-2,6-3)29-18(21(23,24)25)20(22)12-14-26(15-13-20)19(27)28-16-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3
InChIKeyXHZLZRNNMSOIAT-UHFFFAOYSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 56.08
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

benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817
benzyl 3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
CID 178035038
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008

Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate (CID 67401396) is benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate is CC[Si](CC)(CC)OC(C(F)(F)F)C1(F)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate?
The InChIKey is XHZLZRNNMSOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F4NO3Si/c1-4-30(5-2,6-3)29-18(21(23,24)25)20(22)12-14-26(15-13-20)19(27)28-16-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3.
What are the key properties of benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate?
benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67401396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).