tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate

C27H43BrN3O5Si+ — CID 123711213

IUPACtert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
SMILESCOCCO[C@H]1C[C@@H](c2[nH]c(-c3ccc(Br)cc3)c[n+]2COCC[Si](C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H42BrN3O5Si/c1-27(2,3)36-26(32)31-17-22(35-13-12-33-4)16-24(31)25-29-23(20-8-10-21(28)11-9-20)18-30(25)19-34-14-15-37(5,6)7/h8-11,18,22,24H,12-17,19H2,1-7H3/p+1/t22-,24-/m0/s1
InChIKeyKKSNSBZNUVDVEB-UPVQGACJSA-O
MW597.65 g/mol
LogP5.76
Rot. Bonds11

About tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate (PubChem CID 123711213) has the molecular formula C27H43BrN3O5Si+ and a molecular weight of 597.65 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
PubChem CID123711213
Molecular FormulaC27H43BrN3O5Si+
Molecular Weight597.65 g/mol
Exact Mass596.21
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
SMILESCOCCO[C@H]1C[C@@H](c2[nH]c(-c3ccc(Br)cc3)c[n+]2COCC[Si](C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H42BrN3O5Si/c1-27(2,3)36-26(32)31-17-22(35-13-12-33-4)16-24(31)25-29-23(20-8-10-21(28)11-9-20)18-30(25)19-34-14-15-37(5,6)7/h8-11,18,22,24H,12-17,19H2,1-7H3/p+1/t22-,24-/m0/s1
InChIKeyKKSNSBZNUVDVEB-UPVQGACJSA-O
XLogP5.76
TPSA76.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid
CID 66788816
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate
CID 66620353
tert-butyl 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67237092
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 67384224
tert-butyl 2-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76783447

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate (CID 123711213) is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate is COCCO[C@H]1C[C@@H](c2[nH]c(-c3ccc(Br)cc3)c[n+]2COCC[Si](C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
The InChIKey is KKSNSBZNUVDVEB-UPVQGACJSA-O. The full InChI is InChI=1S/C27H42BrN3O5Si/c1-27(2,3)36-26(32)31-17-22(35-13-12-33-4)16-24(31)25-29-23(20-8-10-21(28)11-9-20)18-30(25)19-34-14-15-37(5,6)7/h8-11,18,22,24H,12-17,19H2,1-7H3/p+1/t22-,24-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123711213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).