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

C28H39NO5Si — CID 69340895

IUPACtert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39NO5Si/c1-21(30)33-23-18-22(29(19-23)26(31)34-27(2,3)4)20-32-35(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,22-23H,18-20H2,1-7H3/t22-,23-/m0/s1
InChIKeyYRHCBGSASKXLBZ-GOTSBHOMSA-N
MW497.71 g/mol
LogP4.50
Rot. Bonds6

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

tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 69340895) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID69340895
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Nametert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39NO5Si/c1-21(30)33-23-18-22(29(19-23)26(31)34-27(2,3)4)20-32-35(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,22-23H,18-20H2,1-7H3/t22-,23-/m0/s1
InChIKeyYRHCBGSASKXLBZ-GOTSBHOMSA-N
XLogP4.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (CID 69340895) is tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YRHCBGSASKXLBZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-21(30)33-23-18-22(29(19-23)26(31)34-27(2,3)4)20-32-35(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,22-23H,18-20H2,1-7H3/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 497.71 g/mol, XLogP of 4.50, 6 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-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69340895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).