tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C25H38FN3O3Si — CID 67411127

IUPACtert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C2NCCC21c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C25H38FN3O3Si/c1-23(2,3)31-22(30)29-15-20(32-33(7,8)24(4,5)6)21-25(29,11-12-27-21)18-14-28-19-13-16(26)9-10-17(18)19/h9-10,13-14,20-21,27-28H,11-12,15H2,1-8H3
InChIKeyDQUNSHZRHLNCFW-UHFFFAOYSA-N
MW475.68 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67411127) has the molecular formula C25H38FN3O3Si and a molecular weight of 475.68 g/mol. Its IUPAC name is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67411127
Molecular FormulaC25H38FN3O3Si
Molecular Weight475.68 g/mol
Exact Mass475.27
IUPAC Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C2NCCC21c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C25H38FN3O3Si/c1-23(2,3)31-22(30)29-15-20(32-33(7,8)24(4,5)6)21-25(29,11-12-27-21)18-14-28-19-13-16(26)9-10-17(18)19/h9-10,13-14,20-21,27-28H,11-12,15H2,1-8H3
InChIKeyDQUNSHZRHLNCFW-UHFFFAOYSA-N
XLogP5.51
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.51
H-Bond Donors ≤ 52
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 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67411127) is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C2NCCC21c1c[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is DQUNSHZRHLNCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O3Si/c1-23(2,3)31-22(30)29-15-20(32-33(7,8)24(4,5)6)21-25(29,11-12-27-21)18-14-28-19-13-16(26)9-10-17(18)19/h9-10,13-14,20-21,27-28H,11-12,15H2,1-8H3.
What are the key properties of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 475.68 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67411127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).