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

C32H38FNO3Si — CID 163225162

IUPACtert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=C[C@H]1CO[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/t27-/m0/s1
InChIKeyGQDVDBDAOCDNCE-MHZLTWQESA-N
MW531.74 g/mol
LogP6.41
Rot. Bonds6

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

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 163225162) has the molecular formula C32H38FNO3Si and a molecular weight of 531.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID163225162
Molecular FormulaC32H38FNO3Si
Molecular Weight531.74 g/mol
Exact Mass531.26
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=C[C@H]1CO[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/t27-/m0/s1
InChIKeyGQDVDBDAOCDNCE-MHZLTWQESA-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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Related Compounds

(+/-)-tert-Butyl-2-({[tert-butyl(diphenyl)silyl]oxy}methyl)-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 68887446
Tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 71066620
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 174056653
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 174056654
tert-butyl-[[(2S)-4-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrol-2-yl]methoxy]-diphenylsilane
CID 175438594
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 (2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-1-enylpyrrolidine-1-carboxylate
CID 134853097
(4R)-4-benzyl-3-[(5E)-8-[tert-butyl(diphenyl)silyl]oxyocta-1,2,5-trien-3-yl]-1,3-oxazolidin-2-one
CID 135066368
ethyl (6R)-6-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122402848
tert-butyl N-benzhydryl-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]carbamate
CID 68541142
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 140910688

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 163225162) is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is GQDVDBDAOCDNCE-MHZLTWQESA-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/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-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 (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 163225162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).