tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate

C37H39F2NO3Si — CID 71066620

IUPACtert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C37H39F2NO3Si/c1-36(2,3)42-35(41)40-33(26-16-10-7-11-17-26)25-31(30-24-27(38)22-23-32(30)39)34(40)43-44(37(4,5)6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-25,33-34H,1-6H3
InChIKeyMRPKPLMBZZXAIW-UHFFFAOYSA-N
MW611.81 g/mol
LogP8.24
Rot. Bonds6

About tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 71066620) has the molecular formula C37H39F2NO3Si and a molecular weight of 611.81 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID71066620
Molecular FormulaC37H39F2NO3Si
Molecular Weight611.81 g/mol
Exact Mass611.27
IUPAC Nametert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C37H39F2NO3Si/c1-36(2,3)42-35(41)40-33(26-16-10-7-11-17-26)25-31(30-24-27(38)22-23-32(30)39)34(40)43-44(37(4,5)6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-25,33-34H,1-6H3
InChIKeyMRPKPLMBZZXAIW-UHFFFAOYSA-N
XLogP8.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [(1R,2R)-2-(tert-butyldiphenylsilanyloxy)-1-(3,4,5-trifluorophenyl)propyl]carbamate
CID 68718850
(+/-)-tert-Butyl-2-({[tert-butyl(diphenyl)silyl]oxy}methyl)-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 68887446
5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid
CID 68887447
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 163225162
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 175438698
tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate
CID 176760396
tert-butyl (2R,3R)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpyrrolidine-1-carboxylate
CID 139120367
tert-butyl (2S,4R)-4-phenyl-2-triphenylstannyl-1,3-oxazolidine-3-carboxylate
CID 21577130
tert-butyl (2R,4R)-4-phenyl-2-triphenylstannyl-1,3-oxazolidine-3-carboxylate
CID 177549251
tert-butyl N-[(E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-N-[(2S)-1-phenylbut-3-en-2-yl]carbamate
CID 145743903
tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane
CID 160927895
tert-butyl (2S,3S)-3-(tert-butyl-phenyl-phenylmethoxysilyl)oxy-2-phenylpiperidine-1-carboxylate
CID 10940559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate (CID 71066620) is tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC1c1ccccc1.
What is the InChIKey of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is MRPKPLMBZZXAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2NO3Si/c1-36(2,3)42-35(41)40-33(26-16-10-7-11-17-26)25-31(30-24-27(38)22-23-32(30)39)34(40)43-44(37(4,5)6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-25,33-34H,1-6H3.
What are the key properties of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 611.81 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 71066620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).