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

C26H35F2NO3Si — CID 164780086

IUPACtert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1C(F)F
InChIInChI=1S/C26H35F2NO3Si/c1-25(2,3)31-24(30)29-18-19(17-22(29)23(27)28)32-33(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3/t19-,22-/m1/s1
InChIKeyGSZGRJKKHPPMJV-DENIHFKCSA-N
MW475.65 g/mol
LogP5.21
Rot. Bonds5

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

tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 164780086) has the molecular formula C26H35F2NO3Si and a molecular weight of 475.65 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate
PubChem CID164780086
Molecular FormulaC26H35F2NO3Si
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1C(F)F
InChIInChI=1S/C26H35F2NO3Si/c1-25(2,3)31-24(30)29-18-19(17-22(29)23(27)28)32-33(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3/t19-,22-/m1/s1
InChIKeyGSZGRJKKHPPMJV-DENIHFKCSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate (CID 164780086) is tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1C(F)F.
What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GSZGRJKKHPPMJV-DENIHFKCSA-N. The full InChI is InChI=1S/C26H35F2NO3Si/c1-25(2,3)31-24(30)29-18-19(17-22(29)23(27)28)32-33(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3/t19-,22-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 475.65 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).