[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane

C25H34F3NOSi — CID 68909864

IUPAC[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H34F3NOSi/c1-24(2,3)31(4,5)30-18-21-16-29(15-19-10-7-6-8-11-19)17-23(21)20-12-9-13-22(14-20)25(26,27)28/h6-14,21,23H,15-18H2,1-5H3/t21-,23-/m1/s1
InChIKeySURYTKUJYUSSKK-FYYLOGMGSA-N
MW449.63 g/mol
LogP6.94
Rot. Bonds6

About [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane

[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 68909864) has the molecular formula C25H34F3NOSi and a molecular weight of 449.63 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID68909864
Molecular FormulaC25H34F3NOSi
Molecular Weight449.63 g/mol
Exact Mass449.24
IUPAC Name[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H34F3NOSi/c1-24(2,3)31(4,5)30-18-21-16-29(15-19-10-7-6-8-11-19)17-23(21)20-12-9-13-22(14-20)25(26,27)28/h6-14,21,23H,15-18H2,1-5H3/t21-,23-/m1/s1
InChIKeySURYTKUJYUSSKK-FYYLOGMGSA-N
XLogP6.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluoro-phenyl)-pyrrolidin-3-yl]-2-(tert-butyl-dimethyl-silanyloxy)-ethanol
CID 67131675
1-[4-(2-{[Tert-butyl(dimethyl)silyl]oxy}ethyl)-3-fluorobenzyl]pyrrolidine
CID 68425879
[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane
CID 68537333
[(3aR,4R,7aR)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane
CID 68538655
(trans-1-Benzyl-4-(3-(trifluoromethyl)phenyl)pyrrolidin-3-yl)methanol
CID 68912746
(3R,4S)-1-benzyl-3-({[tert-butyl(dimethyl)silyl]oxy}methyl)-4-(3-fluorophenyl)pyrrolidine
CID 68913625
[1-Benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
CID 68913822
(3R,4S)-3-({[tert-butyl(dimethyl)silyl]oxy}methyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 68913831
[1-Benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-diphenylsilane
CID 68914415
[1-Benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68914524
(1-Benzyl-4-(3-(trifluoromethyl)phenyl)pyrrolidin-3-yl)methanol
CID 68916017
[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane
CID 87464590

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane (CID 68909864) is [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is SURYTKUJYUSSKK-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H34F3NOSi/c1-24(2,3)31(4,5)30-18-21-16-29(15-19-10-7-6-8-11-19)17-23(21)20-12-9-13-22(14-20)25(26,27)28/h6-14,21,23H,15-18H2,1-5H3/t21-,23-/m1/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 449.63 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 68909864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).