tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate

C40H55NO4Si — CID 134853168

IUPACtert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc([C@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C40H55NO4Si/c1-8-9-10-11-12-15-20-31-25-27-32(28-26-31)35-29-37(42)41(38(43)45-39(2,3)4)36(35)30-44-46(40(5,6)7,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h13-14,16-19,21-28,35-36H,8-12,15,20,29-30H2,1-7H3/t35-,36-/m1/s1
InChIKeyCZKVWXZGAWEAHR-LQFQNGICSA-N
MW641.97 g/mol
LogP8.79
Rot. Bonds13

About tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 134853168) has the molecular formula C40H55NO4Si and a molecular weight of 641.97 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID134853168
Molecular FormulaC40H55NO4Si
Molecular Weight641.97 g/mol
Exact Mass641.39
IUPAC Nametert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc([C@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C40H55NO4Si/c1-8-9-10-11-12-15-20-31-25-27-32(28-26-31)35-29-37(42)41(38(43)45-39(2,3)4)36(35)30-44-46(40(5,6)7,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h13-14,16-19,21-28,35-36H,8-12,15,20,29-30H2,1-7H3/t35-,36-/m1/s1
InChIKeyCZKVWXZGAWEAHR-LQFQNGICSA-N
XLogP8.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.97
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate (CID 134853168) is tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate is CCCCCCCCc1ccc([C@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is CZKVWXZGAWEAHR-LQFQNGICSA-N. The full InChI is InChI=1S/C40H55NO4Si/c1-8-9-10-11-12-15-20-31-25-27-32(28-26-31)35-29-37(42)41(38(43)45-39(2,3)4)36(35)30-44-46(40(5,6)7,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h13-14,16-19,21-28,35-36H,8-12,15,20,29-30H2,1-7H3/t35-,36-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 641.97 g/mol, XLogP of 8.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 134853168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).