tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate

C32H38FNO3Si — CID 175438698

IUPACtert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=CC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H38FNO3Si/c1-31(2,3)37-30(35)34-22-25(24-17-19-26(33)20-18-24)21-27(34)23-36-38(32(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-21,27H,22-23H2,1-6H3
InChIKeyGQDVDBDAOCDNCE-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.41
Rot. Bonds6

About tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 175438698) has the molecular formula C32H38FNO3Si and a molecular weight of 531.74 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID175438698
Molecular FormulaC32H38FNO3Si
Molecular Weight531.74 g/mol
Exact Mass531.26
IUPAC Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=CC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H38FNO3Si/c1-31(2,3)37-30(35)34-22-25(24-17-19-26(33)20-18-24)21-27(34)23-36-38(32(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-21,27H,22-23H2,1-6H3
InChIKeyGQDVDBDAOCDNCE-UHFFFAOYSA-N
XLogP6.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 175438698) is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=CC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is GQDVDBDAOCDNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO3Si/c1-31(2,3)37-30(35)34-22-25(24-17-19-26(33)20-18-24)21-27(34)23-36-38(32(4,5)6,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-21,27H,22-23H2,1-6H3.
What are the key properties of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 531.74 g/mol, XLogP of 6.41, 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]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 175438698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).