tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C21H29F2N3O2Si — CID 67992849

IUPACtert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc([Si](C)(C)C)cc2)[nH]1
InChIInChI=1S/C21H29F2N3O2Si/c1-20(2,3)28-19(27)26-13-21(22,23)11-17(26)18-24-12-16(25-18)14-7-9-15(10-8-14)29(4,5)6/h7-10,12,17H,11,13H2,1-6H3,(H,24,25)/t17-/m0/s1
InChIKeyWHLGJLBULRQSQS-KRWDZBQOSA-N
MW421.56 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67992849) has the molecular formula C21H29F2N3O2Si and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67992849
Molecular FormulaC21H29F2N3O2Si
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc([Si](C)(C)C)cc2)[nH]1
InChIInChI=1S/C21H29F2N3O2Si/c1-20(2,3)28-19(27)26-13-21(22,23)11-17(26)18-24-12-16(25-18)14-7-9-15(10-8-14)29(4,5)6/h7-10,12,17H,11,13H2,1-6H3,(H,24,25)/t17-/m0/s1
InChIKeyWHLGJLBULRQSQS-KRWDZBQOSA-N
XLogP4.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 122450843
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
CID 136608706
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid
CID 69264693
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 178128025
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66620662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67992849) is tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc([Si](C)(C)C)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WHLGJLBULRQSQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29F2N3O2Si/c1-20(2,3)28-19(27)26-13-21(22,23)11-17(26)18-24-12-16(25-18)14-7-9-15(10-8-14)29(4,5)6/h7-10,12,17H,11,13H2,1-6H3,(H,24,25)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67992849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).