tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate

C26H37NO4Si — CID 139120368

IUPACtert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si@@](O)(c2ccccc2)C(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-25(2,3)30-24(28)27-19-13-18-22(23(27)20-14-9-7-10-15-20)31-32(29,26(4,5)6)21-16-11-8-12-17-21/h7-12,14-17,22-23,29H,13,18-19H2,1-6H3/t22-,23-,32-/m0/s1
InChIKeyKYODAWFLTWWJPK-HYUGZUBYSA-N
MW455.67 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate (PubChem CID 139120368) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate
PubChem CID139120368
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC Nametert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si@@](O)(c2ccccc2)C(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-25(2,3)30-24(28)27-19-13-18-22(23(27)20-14-9-7-10-15-20)31-32(29,26(4,5)6)21-16-11-8-12-17-21/h7-12,14-17,22-23,29H,13,18-19H2,1-6H3/t22-,23-,32-/m0/s1
InChIKeyKYODAWFLTWWJPK-HYUGZUBYSA-N
XLogP5.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
tert-butyl (2S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11300376
(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388
(2S,3R)-1-tert-Butoxycarbonyl-3-(3-hydroxypropyn-1-yl)-2-phenylpiperidin-3-ol
CID 11301992
tert-Butyl (2R,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11701834
Tert-butyl 3-hydroxy-3-((S)-1-((S)-2-hydroxy-1-phenylethyl)piperidin-2-YL)azetidine-1-carboxylate
CID 117885526
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate
CID 11236115
tert-butyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11289426
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690049
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690050
1-Fluorobutyl 3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 67810074

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate (CID 139120368) is tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O[Si@@](O)(c2ccccc2)C(C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate?
The InChIKey is KYODAWFLTWWJPK-HYUGZUBYSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-25(2,3)30-24(28)27-19-13-18-22(23(27)20-14-9-7-10-15-20)31-32(29,26(4,5)6)21-16-11-8-12-17-21/h7-12,14-17,22-23,29H,13,18-19H2,1-6H3/t22-,23-,32-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate has a molecular weight of 455.67 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(tert-butyl-hydroxy-phenylsilyl)oxy-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 139120368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).