benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate

C29H34FNO3Si — CID 156730743

IUPACbenzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)[Si](O[C@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34FNO3Si/c1-29(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-27-19-20-31(21-26(27)30)28(32)33-22-23-13-7-4-8-14-23/h4-18,26-27H,19-22H2,1-3H3/t26-,27+/m1/s1
InChIKeyXLSXNAJAXCCNKD-SXOMAYOGSA-N
MW491.68 g/mol
LogP5.31
Rot. Bonds6

About benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate

benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 156730743) has the molecular formula C29H34FNO3Si and a molecular weight of 491.68 g/mol. Its IUPAC name is benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate
PubChem CID156730743
Molecular FormulaC29H34FNO3Si
Molecular Weight491.68 g/mol
Exact Mass491.23
IUPAC Namebenzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)[Si](O[C@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34FNO3Si/c1-29(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-27-19-20-31(21-26(27)30)28(32)33-22-23-13-7-4-8-14-23/h4-18,26-27H,19-22H2,1-3H3/t26-,27+/m1/s1
InChIKeyXLSXNAJAXCCNKD-SXOMAYOGSA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.31
H-Bond Donors ≤ 50
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 benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate (CID 156730743) is benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate is CC(C)(C)[Si](O[C@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is XLSXNAJAXCCNKD-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H34FNO3Si/c1-29(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-27-19-20-31(21-26(27)30)28(32)33-22-23-13-7-4-8-14-23/h4-18,26-27H,19-22H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate?
benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 156730743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).