tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate

C26H36FNO3Si — CID 172577445

IUPACtert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1CF
InChIInChI=1S/C26H36FNO3Si/c1-25(2,3)30-24(29)28-18-17-23(22(28)19-27)31-32(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-23H,17-19H2,1-6H3/t22-,23+/m1/s1
InChIKeyNKPRGVVWCWEGTH-PKTZIBPZSA-N
MW457.66 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 172577445) has the molecular formula C26H36FNO3Si and a molecular weight of 457.66 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID172577445
Molecular FormulaC26H36FNO3Si
Molecular Weight457.66 g/mol
Exact Mass457.24
IUPAC Nametert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1CF
InChIInChI=1S/C26H36FNO3Si/c1-25(2,3)30-24(29)28-18-17-23(22(28)19-27)31-32(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-23H,17-19H2,1-6H3/t22-,23+/m1/s1
InChIKeyNKPRGVVWCWEGTH-PKTZIBPZSA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.91
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 (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 172577445) is tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1CF.
What is the InChIKey of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is NKPRGVVWCWEGTH-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H36FNO3Si/c1-25(2,3)30-24(29)28-18-17-23(22(28)19-27)31-32(26(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-23H,17-19H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 172577445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).