tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C17H32F3NO4Si — CID 101186000

IUPACtert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32F3NO4Si/c1-14(2,3)25-13(22)21-11-16(23,17(18,19)20)9-12(21)10-24-26(7,8)15(4,5)6/h12,23H,9-11H2,1-8H3/t12-,16?/m0/s1
InChIKeyAWDGIIMKCNJZRS-HKALDPMFSA-N
MW399.53 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 101186000) has the molecular formula C17H32F3NO4Si and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID101186000
Molecular FormulaC17H32F3NO4Si
Molecular Weight399.53 g/mol
Exact Mass399.21
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32F3NO4Si/c1-14(2,3)25-13(22)21-11-16(23,17(18,19)20)9-12(21)10-24-26(7,8)15(4,5)6/h12,23H,9-11H2,1-8H3/t12-,16?/m0/s1
InChIKeyAWDGIIMKCNJZRS-HKALDPMFSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 101186000) is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is AWDGIIMKCNJZRS-HKALDPMFSA-N. The full InChI is InChI=1S/C17H32F3NO4Si/c1-14(2,3)25-13(22)21-11-16(23,17(18,19)20)9-12(21)10-24-26(7,8)15(4,5)6/h12,23H,9-11H2,1-8H3/t12-,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)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 (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101186000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).