tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate

C30H41NO5Si — CID 91229958

About tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate (PubChem CID 91229958) has the molecular formula C30H41NO5Si and a molecular weight of 523.75 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 91229958
• Molecular Formula: C30H41NO5Si
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.28
• IUPAC Name: tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate
• SMILES: CC(=O)[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C2CO2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H41NO5Si/c1-21(32)25-18-22(27(26-20-34-26)31(25)28(33)36-29(2,3)4)19-35-37(30(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,25-27H,18-20H2,1-7H3/t22-,25+,26?,27-/m0/s1
• InChIKey: DSEWJXFNLKSGPF-OBSOVGLUSA-N
• XLogP: 4.55
• TPSA: 68.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate (CID 91229958) is tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate is CC(=O)[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C2CO2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is DSEWJXFNLKSGPF-OBSOVGLUSA-N. The full InChI is InChI=1S/C30H41NO5Si/c1-21(32)25-18-22(27(26-20-34-26)31(25)28(33)36-29(2,3)4)19-35-37(30(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,25-27H,18-20H2,1-7H3/t22-,25+,26?,27-/m0/s1.

What are the key properties of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate?

tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 523.75 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91229958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).