tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate

C41H43F6NO4Si — CID 165416728

IUPACtert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@]2(Cc3ccccc3)C(c3cccc(C(F)(F)F)c3)(c3cccc(C(F)(F)F)c3)O[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H43F6NO4Si/c1-35(2,3)50-34(49)48-33-23-13-12-22-32(33)37(26-27-16-10-9-11-17-27)38(28-18-14-20-30(24-28)39(42,43)44,29-19-15-21-31(25-29)40(45,46)47)51-41(37,48)52-53(7,8)36(4,5)6/h9-25H,26H2,1-8H3/t37-,41-/m0/s1
InChIKeyXSCDFODTBLLZEG-IOPIWRGFSA-N
MW755.87 g/mol
LogP11.61
Rot. Bonds6

About tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate

tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate (PubChem CID 165416728) has the molecular formula C41H43F6NO4Si and a molecular weight of 755.87 g/mol. Its IUPAC name is tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate
PubChem CID165416728
Molecular FormulaC41H43F6NO4Si
Molecular Weight755.87 g/mol
Exact Mass755.29
IUPAC Nametert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@]2(Cc3ccccc3)C(c3cccc(C(F)(F)F)c3)(c3cccc(C(F)(F)F)c3)O[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H43F6NO4Si/c1-35(2,3)50-34(49)48-33-23-13-12-22-32(33)37(26-27-16-10-9-11-17-27)38(28-18-14-20-30(24-28)39(42,43)44,29-19-15-21-31(25-29)40(45,46)47)51-41(37,48)52-53(7,8)36(4,5)6/h9-25H,26H2,1-8H3/t37-,41-/m0/s1
InChIKeyXSCDFODTBLLZEG-IOPIWRGFSA-N
XLogP11.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate
CID 165416736
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate
CID 71165638
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957252
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91320906
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate?
The IUPAC name of tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate (CID 165416728) is tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate.
What is the SMILES notation for tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate?
The canonical SMILES for tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@@]2(Cc3ccccc3)C(c3cccc(C(F)(F)F)c3)(c3cccc(C(F)(F)F)c3)O[C@@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate?
The InChIKey is XSCDFODTBLLZEG-IOPIWRGFSA-N. The full InChI is InChI=1S/C41H43F6NO4Si/c1-35(2,3)50-34(49)48-33-23-13-12-22-32(33)37(26-27-16-10-9-11-17-27)38(28-18-14-20-30(24-28)39(42,43)44,29-19-15-21-31(25-29)40(45,46)47)51-41(37,48)52-53(7,8)36(4,5)6/h9-25H,26H2,1-8H3/t37-,41-/m0/s1.
What are the key properties of tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate?
tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 11.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate is sourced from PubChem (CID 165416728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).