tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate

C31H55NO3Si — CID 10885794

About tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate (PubChem CID 10885794) has the molecular formula C31H55NO3Si and a molecular weight of 517.87 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
• PubChem CID: 10885794
• Molecular Formula: C31H55NO3Si
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.40
• IUPAC Name: tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
• SMILES: CCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H55NO3Si/c1-10-11-12-13-14-15-19-22-26-24-28(35-36(8,9)31(5,6)7)27(23-25-20-17-16-18-21-25)32(26)29(33)34-30(2,3)4/h16-18,20-21,26-28H,10-15,19,22-24H2,1-9H3/t26-,27+,28+/m1/s1
• InChIKey: BWPUAEBKOXEANJ-PKTNWEFCSA-N
• XLogP: 9.14
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate (CID 10885794) is tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate is CCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.

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

The InChIKey is BWPUAEBKOXEANJ-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H55NO3Si/c1-10-11-12-13-14-15-19-22-26-24-28(35-36(8,9)31(5,6)7)27(23-25-20-17-16-18-21-25)32(26)29(33)34-30(2,3)4/h16-18,20-21,26-28H,10-15,19,22-24H2,1-9H3/t26-,27+,28+/m1/s1.

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

tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate has a molecular weight of 517.87 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,5R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10885794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).