tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate

C24H48N2O4Si2 — CID 134958998

About tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate (PubChem CID 134958998) has the molecular formula C24H48N2O4Si2 and a molecular weight of 484.83 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate
• PubChem CID: 134958998
• Molecular Formula: C24H48N2O4Si2
• Molecular Weight: 484.83 g/mol
• Exact Mass: 484.32
• IUPAC Name: tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC#N
• InChI: InChI=1S/C24H48N2O4Si2/c1-22(2,3)29-21(27)26-18(17-28-31(10,11)23(4,5)6)16-20(19(26)14-15-25)30-32(12,13)24(7,8)9/h18-20H,14,16-17H2,1-13H3/t18-,19-,20+/m0/s1
• InChIKey: LXOQCTAVYFHJCY-SLFFLAALSA-N
• XLogP: 6.69
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate (CID 134958998) is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC#N.

What is the InChIKey of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate?

The InChIKey is LXOQCTAVYFHJCY-SLFFLAALSA-N. The full InChI is InChI=1S/C24H48N2O4Si2/c1-22(2,3)29-21(27)26-18(17-28-31(10,11)23(4,5)6)16-20(19(26)14-15-25)30-32(12,13)24(7,8)9/h18-20H,14,16-17H2,1-13H3/t18-,19-,20+/m0/s1.

What are the key properties of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate has a molecular weight of 484.83 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(cyanomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134958998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).