tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate

C33H43NO4Si — CID 10940559

IUPACtert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](OCc2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C33H43NO4Si/c1-32(2,3)37-31(35)34-24-16-23-29(30(34)27-19-12-8-13-20-27)38-39(33(4,5)6,28-21-14-9-15-22-28)36-25-26-17-10-7-11-18-26/h7-15,17-22,29-30H,16,23-25H2,1-6H3/t29-,30-,39?/m0/s1
InChIKeySZEAGTCQDQAURW-QUEMODMPSA-N
MW545.80 g/mol
LogP7.51
Rot. Bonds7

About tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate (PubChem CID 10940559) has the molecular formula C33H43NO4Si and a molecular weight of 545.80 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate
PubChem CID10940559
Molecular FormulaC33H43NO4Si
Molecular Weight545.80 g/mol
Exact Mass545.30
IUPAC Nametert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](OCc2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C33H43NO4Si/c1-32(2,3)37-31(35)34-24-16-23-29(30(34)27-19-12-8-13-20-27)38-39(33(4,5)6,28-21-14-9-15-22-28)36-25-26-17-10-7-11-18-26/h7-15,17-22,29-30H,16,23-25H2,1-6H3/t29-,30-,39?/m0/s1
InChIKeySZEAGTCQDQAURW-QUEMODMPSA-N
XLogP7.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 57.51
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 (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate (CID 10940559) is tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O[Si](OCc2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate?
The InChIKey is SZEAGTCQDQAURW-QUEMODMPSA-N. The full InChI is InChI=1S/C33H43NO4Si/c1-32(2,3)37-31(35)34-24-16-23-29(30(34)27-19-12-8-13-20-27)38-39(33(4,5)6,28-21-14-9-15-22-28)36-25-26-17-10-7-11-18-26/h7-15,17-22,29-30H,16,23-25H2,1-6H3/t29-,30-,39?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate has a molecular weight of 545.80 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 10940559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).