tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate

C29H43NO5Si — CID 67034316

IUPACtert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCCOC[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-28(2,3)34-27(31)30-21-24(20-23(30)22-33-19-18-32-7)35-36(29(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24H,18-22H2,1-7H3/t23-,24-/m0/s1
InChIKeyUKOAULXWESNKIS-ZEQRLZLVSA-N
MW513.75 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67034316) has the molecular formula C29H43NO5Si and a molecular weight of 513.75 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID67034316
Molecular FormulaC29H43NO5Si
Molecular Weight513.75 g/mol
Exact Mass513.29
IUPAC Nametert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCCOC[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-28(2,3)34-27(31)30-21-24(20-23(30)22-33-19-18-32-7)35-36(29(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24H,18-22H2,1-7H3/t23-,24-/m0/s1
InChIKeyUKOAULXWESNKIS-ZEQRLZLVSA-N
XLogP4.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate (CID 67034316) is tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate is COCCOC[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UKOAULXWESNKIS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H43NO5Si/c1-28(2,3)34-27(31)30-21-24(20-23(30)22-33-19-18-32-7)35-36(29(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24H,18-22H2,1-7H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 513.75 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67034316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).