tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate

C32H41NO4Si — CID 139120367

IUPACtert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O[Si@](OCc2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C32H41NO4Si/c1-31(2,3)36-30(34)33-23-22-28(29(33)26-18-12-8-13-19-26)37-38(32(4,5)6,27-20-14-9-15-21-27)35-24-25-16-10-7-11-17-25/h7-21,28-29H,22-24H2,1-6H3/t28-,29-,38-/m1/s1
InChIKeyFHGHUXGELWTMJG-CZVCVAAJSA-N
MW531.77 g/mol
LogP7.12
Rot. Bonds7

About tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate (PubChem CID 139120367) has the molecular formula C32H41NO4Si and a molecular weight of 531.77 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate
PubChem CID139120367
Molecular FormulaC32H41NO4Si
Molecular Weight531.77 g/mol
Exact Mass531.28
IUPAC Nametert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O[Si@](OCc2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C32H41NO4Si/c1-31(2,3)36-30(34)33-23-22-28(29(33)26-18-12-8-13-19-26)37-38(32(4,5)6,27-20-14-9-15-21-27)35-24-25-16-10-7-11-17-25/h7-21,28-29H,22-24H2,1-6H3/t28-,29-,38-/m1/s1
InChIKeyFHGHUXGELWTMJG-CZVCVAAJSA-N
XLogP7.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.77
LogP ≤ 57.12
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 (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate (CID 139120367) is tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O[Si@](OCc2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is FHGHUXGELWTMJG-CZVCVAAJSA-N. The full InChI is InChI=1S/C32H41NO4Si/c1-31(2,3)36-30(34)33-23-22-28(29(33)26-18-12-8-13-19-26)37-38(32(4,5)6,27-20-14-9-15-21-27)35-24-25-16-10-7-11-17-25/h7-21,28-29H,22-24H2,1-6H3/t28-,29-,38-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 531.77 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139120367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).