tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate

C27H39NO5SSi — CID 67033475

IUPACtert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate
SMILESCS(=O)OC1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H39NO5SSi/c1-26(2,3)32-25(29)28-19-22(33-34(7)30)18-21(28)20-31-35(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,18-20H2,1-7H3
InChIKeyVGFAGJJBXOXHGF-UHFFFAOYSA-N
MW517.76 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate (PubChem CID 67033475) has the molecular formula C27H39NO5SSi and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate
PubChem CID67033475
Molecular FormulaC27H39NO5SSi
Molecular Weight517.76 g/mol
Exact Mass517.23
IUPAC Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate
SMILESCS(=O)OC1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H39NO5SSi/c1-26(2,3)32-25(29)28-19-22(33-34(7)30)18-21(28)20-31-35(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,18-20H2,1-7H3
InChIKeyVGFAGJJBXOXHGF-UHFFFAOYSA-N
XLogP4.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.76
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-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 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate (CID 67033475) is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate is CS(=O)OC1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate?
The InChIKey is VGFAGJJBXOXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5SSi/c1-26(2,3)32-25(29)28-19-22(33-34(7)30)18-21(28)20-31-35(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,18-20H2,1-7H3.
What are the key properties of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate has a molecular weight of 517.76 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfinyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67033475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).