tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate

C33H49NO4Si — CID 45103027

About tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate (PubChem CID 45103027) has the molecular formula C33H49NO4Si and a molecular weight of 551.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate
• PubChem CID: 45103027
• Molecular Formula: C33H49NO4Si
• Molecular Weight: 551.84 g/mol
• Exact Mass: 551.34
• IUPAC Name: tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate
• SMILES: CCOC1CC[C@@H](/C=C\CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H49NO4Si/c1-8-36-30-25-24-27(34(30)31(35)38-32(2,3)4)19-13-9-10-18-26-37-39(33(5,6)7,28-20-14-11-15-21-28)29-22-16-12-17-23-29/h11-17,19-23,27,30H,8-10,18,24-26H2,1-7H3/b19-13-/t27-,30?/m1/s1
• InChIKey: AJWXNJVTQPJHNR-WZLIFRIFSA-N
• XLogP: 7.05
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.84
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate (CID 45103027) is tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate is CCOC1CC[C@@H](/C=C\CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate?

The InChIKey is AJWXNJVTQPJHNR-WZLIFRIFSA-N. The full InChI is InChI=1S/C33H49NO4Si/c1-8-36-30-25-24-27(34(30)31(35)38-32(2,3)4)19-13-9-10-18-26-37-39(33(5,6)7,28-20-14-11-15-21-28)29-22-16-12-17-23-29/h11-17,19-23,27,30H,8-10,18,24-26H2,1-7H3/b19-13-/t27-,30?/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate has a molecular weight of 551.84 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 45103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).