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

C17H33F2NO4Si — CID 156774276

IUPACtert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1COC(F)F
InChIInChI=1S/C17H33F2NO4Si/c1-16(2,3)23-15(21)20-10-13(9-12(20)11-22-14(18)19)24-25(7,8)17(4,5)6/h12-14H,9-11H2,1-8H3/t12-,13-/m0/s1
InChIKeyNWTYAOAIZJGNAO-STQMWFEESA-N
MW381.54 g/mol
LogP4.63
Rot. Bonds5

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

tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 156774276) has the molecular formula C17H33F2NO4Si and a molecular weight of 381.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID156774276
Molecular FormulaC17H33F2NO4Si
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Nametert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1COC(F)F
InChIInChI=1S/C17H33F2NO4Si/c1-16(2,3)23-15(21)20-10-13(9-12(20)11-22-14(18)19)24-25(7,8)17(4,5)6/h12-14H,9-11H2,1-8H3/t12-,13-/m0/s1
InChIKeyNWTYAOAIZJGNAO-STQMWFEESA-N
XLogP4.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 156774276) is tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1COC(F)F.
What is the InChIKey of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NWTYAOAIZJGNAO-STQMWFEESA-N. The full InChI is InChI=1S/C17H33F2NO4Si/c1-16(2,3)23-15(21)20-10-13(9-12(20)11-22-14(18)19)24-25(7,8)17(4,5)6/h12-14H,9-11H2,1-8H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 381.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156774276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).