tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate

C22H35NO4Si — CID 10763827

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate (PubChem CID 10763827) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate
• PubChem CID: 10763827
• Molecular Formula: C22H35NO4Si
• Molecular Weight: 405.61 g/mol
• Exact Mass: 405.23
• IUPAC Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1ccc(C=O)cc1
• InChI: InChI=1S/C22H35NO4Si/c1-21(2,3)26-20(25)23-14-18(27-28(7,8)22(4,5)6)13-19(23)17-11-9-16(15-24)10-12-17/h9-12,15,18-19H,13-14H2,1-8H3/t18-,19+/m1/s1
• InChIKey: OGGCORAXQOJKGI-MOPGFXCFSA-N
• XLogP: 5.57
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate (CID 10763827) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1ccc(C=O)cc1.

What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate?

The InChIKey is OGGCORAXQOJKGI-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-21(2,3)26-20(25)23-14-18(27-28(7,8)22(4,5)6)13-19(23)17-11-9-16(15-24)10-12-17/h9-12,15,18-19H,13-14H2,1-8H3/t18-,19+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 405.61 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10763827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).