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

C31H55NO3Si — CID 135068926

IUPACtert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
SMILESCCCCCCCCCC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=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-/m0/s1
InChIKeyBWPUAEBKOXEANJ-UWDVWBIHSA-N
MW517.87 g/mol
LogP9.14
Rot. Bonds12

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

tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate (PubChem CID 135068926) has the molecular formula C31H55NO3Si and a molecular weight of 517.87 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
PubChem CID135068926
Molecular FormulaC31H55NO3Si
Molecular Weight517.87 g/mol
Exact Mass517.40
IUPAC Nametert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
SMILESCCCCCCCCCC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=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-/m0/s1
InChIKeyBWPUAEBKOXEANJ-UWDVWBIHSA-N
XLogP9.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate (CID 135068926) is tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate is CCCCCCCCCC1C[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)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate?
The InChIKey is BWPUAEBKOXEANJ-UWDVWBIHSA-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-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-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)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135068926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).