tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

C35H48N2O4Si — CID 134925782

IUPACtert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC[C@@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C35H48N2O4Si/c1-8-31(37(39)25-27-18-12-9-13-19-27)32-24-28(26-36(32)33(38)40-34(2,3)4)41-42(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-23,28,31-32,39H,8,24-26H2,1-7H3/t28-,31+,32+/m1/s1
InChIKeyYIDQFNZARGTDQE-DPFTZIENSA-N
MW588.87 g/mol
LogP6.61
Rot. Bonds9

About tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 134925782) has the molecular formula C35H48N2O4Si and a molecular weight of 588.87 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID134925782
Molecular FormulaC35H48N2O4Si
Molecular Weight588.87 g/mol
Exact Mass588.34
IUPAC Nametert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC[C@@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C35H48N2O4Si/c1-8-31(37(39)25-27-18-12-9-13-19-27)32-24-28(26-36(32)33(38)40-34(2,3)4)41-42(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-23,28,31-32,39H,8,24-26H2,1-7H3/t28-,31+,32+/m1/s1
InChIKeyYIDQFNZARGTDQE-DPFTZIENSA-N
XLogP6.61
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 134925782) is tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is CC[C@@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is YIDQFNZARGTDQE-DPFTZIENSA-N. The full InChI is InChI=1S/C35H48N2O4Si/c1-8-31(37(39)25-27-18-12-9-13-19-27)32-24-28(26-36(32)33(38)40-34(2,3)4)41-42(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-23,28,31-32,39H,8,24-26H2,1-7H3/t28-,31+,32+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 588.87 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]propyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 134925782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).