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

C18H34F3NO3Si — CID 174094958

IUPACtert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34F3NO3Si/c1-15(2,3)25-14(23)22-12-17(7,18(19,20)21)10-13(22)11-24-26(8,9)16(4,5)6/h13H,10-12H2,1-9H3/t13-,17?/m0/s1
InChIKeyMNDVQFBLHGSYMW-CWQZNGJJSA-N
MW397.55 g/mol
LogP5.59
Rot. Bonds3

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

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 174094958) has the molecular formula C18H34F3NO3Si and a molecular weight of 397.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID174094958
Molecular FormulaC18H34F3NO3Si
Molecular Weight397.55 g/mol
Exact Mass397.23
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34F3NO3Si/c1-15(2,3)25-14(23)22-12-17(7,18(19,20)21)10-13(22)11-24-26(8,9)16(4,5)6/h13H,10-12H2,1-9H3/t13-,17?/m0/s1
InChIKeyMNDVQFBLHGSYMW-CWQZNGJJSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.59
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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 174094958) is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(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-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is MNDVQFBLHGSYMW-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H34F3NO3Si/c1-15(2,3)25-14(23)22-12-17(7,18(19,20)21)10-13(22)11-24-26(8,9)16(4,5)6/h13H,10-12H2,1-9H3/t13-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 397.55 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174094958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).