tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate

C22H34IN3O3Si — CID 58384721

IUPACtert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(I)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C22H34IN3O3Si/c1-22(2,3)29-21(27)25-11-7-8-19(25)20-24-17-14-16(23)9-10-18(17)26(20)15-28-12-13-30(4,5)6/h9-10,14,19H,7-8,11-13,15H2,1-6H3/t19-/m0/s1
InChIKeyZTXKERXGARTCTP-IBGZPJMESA-N
MW543.52 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384721) has the molecular formula C22H34IN3O3Si and a molecular weight of 543.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384721
Molecular FormulaC22H34IN3O3Si
Molecular Weight543.52 g/mol
Exact Mass543.14
IUPAC Nametert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(I)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C22H34IN3O3Si/c1-22(2,3)29-21(27)25-11-7-8-19(25)20-24-17-14-16(23)9-10-18(17)26(20)15-28-12-13-30(4,5)6/h9-10,14,19H,7-8,11-13,15H2,1-6H3/t19-/m0/s1
InChIKeyZTXKERXGARTCTP-IBGZPJMESA-N
XLogP6.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67237092
tert-butyl 2-[5-[1-(4-bromophenyl)pyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 76708811
tert-butyl 2-[5-[1-(4-bromophenyl)-2-deuteriopyrrol-3-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58226657
tert-butyl 2-[5-bromo-4-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67088802
tert-butyl 2-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76783447
tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462126
tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76547078
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
tert-butyl (2S)-2-[5-piperidin-4-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611340
tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66620381
(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 88868439
tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384721) is tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2cc(I)ccc2n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZTXKERXGARTCTP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34IN3O3Si/c1-22(2,3)29-21(27)25-11-7-8-19(25)20-24-17-14-16(23)9-10-18(17)26(20)15-28-12-13-30(4,5)6/h9-10,14,19H,7-8,11-13,15H2,1-6H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 543.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).