tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate

C27H35F2NO3Si — CID 59656583

IUPACtert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H35F2NO3Si/c1-26(2,3)32-25(31)30-17-19(22-16-20(28)12-13-23(22)29)15-24(30)18-10-9-11-21(14-18)33-34(7,8)27(4,5)6/h9-16,24H,17H2,1-8H3
InChIKeyQXFKNYXRDPMFLS-UHFFFAOYSA-N
MW487.66 g/mol
LogP7.72
Rot. Bonds4

About tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 59656583) has the molecular formula C27H35F2NO3Si and a molecular weight of 487.66 g/mol. Its IUPAC name is tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID59656583
Molecular FormulaC27H35F2NO3Si
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Nametert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H35F2NO3Si/c1-26(2,3)32-25(31)30-17-19(22-16-20(28)12-13-23(22)29)15-24(30)18-10-9-11-21(14-18)33-34(7,8)27(4,5)6/h9-16,24H,17H2,1-8H3
InChIKeyQXFKNYXRDPMFLS-UHFFFAOYSA-N
XLogP7.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 57.72
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

Hydroxybenzorex N-TFA-O-TMS
CID 91753852
Tert-butyl 5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 58662788
tert-butyl 2-(3-{[tert-butyl(dimethyl)silyl]oxy)phenyl)-4-(5-chloro-2-fluorophenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 59682334
[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl] N,N-dimethylcarbamate
CID 68820337
[3-[4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate
CID 68821656
2-[3-[Tert-butyl(dimethyl)silyl]oxyphenyl]-4-(5-chloro-2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 68897069
tert-butyl N-benzyl-N-[2-(4-fluoro-3-hydroxyphenyl)ethyl]carbamate
CID 140255882
tert-butyl N-benzyl-N-[2-(2,4-difluoro-5-hydroxyphenyl)ethyl]carbamate
CID 140255897
CID 142843028
CID 142843028
[3-[(Z)-4-(4-fluorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl]phenyl] N,N-dimethylcarbamate
CID 145778378
tert-butyl N-[[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorophenyl]methyl]carbamate
CID 156705200
tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 169112217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 59656583) is tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is QXFKNYXRDPMFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO3Si/c1-26(2,3)32-25(31)30-17-19(22-16-20(28)12-13-23(22)29)15-24(30)18-10-9-11-21(14-18)33-34(7,8)27(4,5)6/h9-16,24H,17H2,1-8H3.
What are the key properties of tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 487.66 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(2,5-difluorophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 59656583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).