ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate

C33H47NO6Si — CID 57160292

About ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 57160292) has the molecular formula C33H47NO6Si and a molecular weight of 581.83 g/mol. Its IUPAC name is ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 57160292
• Molecular Formula: C33H47NO6Si
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.32
• IUPAC Name: ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)C1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C2CO2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H47NO6Si/c1-31(2,3)39-29(35)26-20-23(28(27-22-37-27)34(26)30(36)40-32(4,5)6)21-38-41(33(7,8)9,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26-28H,20-22H2,1-9H3/t23-,26?,27?,28+/m0/s1
• InChIKey: SCOHXGKIZFXEGW-QTLMMWTESA-N
• XLogP: 5.30
• TPSA: 77.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate (CID 57160292) is ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C2CO2)N1C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is SCOHXGKIZFXEGW-QTLMMWTESA-N. The full InChI is InChI=1S/C33H47NO6Si/c1-31(2,3)39-29(35)26-20-23(28(27-22-37-27)34(26)30(36)40-32(4,5)6)21-38-41(33(7,8)9,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26-28H,20-22H2,1-9H3/t23-,26?,27?,28+/m0/s1.

What are the key properties of ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?

ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 581.83 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57160292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).