tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C19H27N3O2Si — CID 140776184

IUPACtert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#CC#C[Si](C)(C)C)[nH]1
InChIInChI=1S/C19H27N3O2Si/c1-19(2,3)24-18(23)22-12-9-11-16(22)17-20-14-15(21-17)10-7-8-13-25(4,5)6/h14,16H,9,11-12H2,1-6H3,(H,20,21)/t16-/m0/s1
InChIKeySYXZXJLRZPPEBH-INIZCTEOSA-N
MW357.53 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 140776184) has the molecular formula C19H27N3O2Si and a molecular weight of 357.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID140776184
Molecular FormulaC19H27N3O2Si
Molecular Weight357.53 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#CC#C[Si](C)(C)C)[nH]1
InChIInChI=1S/C19H27N3O2Si/c1-19(2,3)24-18(23)22-12-9-11-16(22)17-20-14-15(21-17)10-7-8-13-25(4,5)6/h14,16H,9,11-12H2,1-6H3,(H,20,21)/t16-/m0/s1
InChIKeySYXZXJLRZPPEBH-INIZCTEOSA-N
XLogP3.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 158836461
tert-butyl (2S)-2-[5-[3-phenyl-4-(4-trimethylsilylbuta-1,3-diynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 140776199
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 90181253
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594
tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068661
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 122504778
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 140776184) is tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#CC#C[Si](C)(C)C)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SYXZXJLRZPPEBH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O2Si/c1-19(2,3)24-18(23)22-12-9-11-16(22)17-20-14-15(21-17)10-7-8-13-25(4,5)6/h14,16H,9,11-12H2,1-6H3,(H,20,21)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 357.53 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140776184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).