tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

C17H32F3NO4Si — CID 91048246

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1[C@H](O)C(F)(F)F
InChIInChI=1S/C17H32F3NO4Si/c1-15(2,3)24-14(23)21-10-9-11(12(21)13(22)17(18,19)20)25-26(7,8)16(4,5)6/h11-13,22H,9-10H2,1-8H3/t11?,12?,13-/m0/s1
InChIKeyCCNBBWSXXUDYKB-BPCQOVAHSA-N
MW399.53 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 91048246) has the molecular formula C17H32F3NO4Si and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID91048246
Molecular FormulaC17H32F3NO4Si
Molecular Weight399.53 g/mol
Exact Mass399.21
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1[C@H](O)C(F)(F)F
InChIInChI=1S/C17H32F3NO4Si/c1-15(2,3)24-14(23)21-10-9-11(12(21)13(22)17(18,19)20)25-26(7,8)16(4,5)6/h11-13,22H,9-10H2,1-8H3/t11?,12?,13-/m0/s1
InChIKeyCCNBBWSXXUDYKB-BPCQOVAHSA-N
XLogP4.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11078078
tert-butyl (2R,4S)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66962096
1,1-Dimethylethyl (2R,3S)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-(hydroxymethyl)-1-pyrrolidinecarboxylate
CID 10925602
(2R,3R)-3-(tert-Butyldimethylsilanyloxy)-2-hydroxymethylpyrrolidine-1-carboxylic acid tert-butyl ester
CID 11012982
(2R,3S)-tert-butyl 2-((tert-butyldimethylsilyloxy)methyl)-3-hydroxypyrrolidine-1-carboxylate
CID 14462925
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 16731516
(2R,3S)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1S)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16731517
(2R,3R)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1R)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16732286
(2R,3S)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1R)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16732287
tert-butyl (2S)-2-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidine-1-carboxylate
CID 57727721
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73314305
(2S)-2-[(tert-Butyldimethylsiloxy)methyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid tert-butyl ester
CID 101186000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 91048246) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1[C@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is CCNBBWSXXUDYKB-BPCQOVAHSA-N. The full InChI is InChI=1S/C17H32F3NO4Si/c1-15(2,3)24-14(23)21-10-9-11(12(21)13(22)17(18,19)20)25-26(7,8)16(4,5)6/h11-13,22H,9-10H2,1-8H3/t11?,12?,13-/m0/s1.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91048246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).