tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate

C21H33N3O3Si — CID 156708178

IUPACtert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccc3c2ncn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C21H33N3O3Si/c1-21(2,3)27-20(25)23-12-16(13-23)17-8-7-9-18-19(17)22-14-24(18)15-26-10-11-28(4,5)6/h7-9,14,16H,10-13,15H2,1-6H3
InChIKeyHUOIOTCUWPGMQH-UHFFFAOYSA-N
MW403.60 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate

tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate (PubChem CID 156708178) has the molecular formula C21H33N3O3Si and a molecular weight of 403.60 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
PubChem CID156708178
Molecular FormulaC21H33N3O3Si
Molecular Weight403.60 g/mol
Exact Mass403.23
IUPAC Nametert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccc3c2ncn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C21H33N3O3Si/c1-21(2,3)27-20(25)23-12-16(13-23)17-8-7-9-18-19(17)22-14-24(18)15-26-10-11-28(4,5)6/h7-9,14,16H,10-13,15H2,1-6H3
InChIKeyHUOIOTCUWPGMQH-UHFFFAOYSA-N
XLogP4.68
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate (CID 156708178) is tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cccc3c2ncn3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate?
The InChIKey is HUOIOTCUWPGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3Si/c1-21(2,3)27-20(25)23-12-16(13-23)17-8-7-9-18-19(17)22-14-24(18)15-26-10-11-28(4,5)6/h7-9,14,16H,10-13,15H2,1-6H3.
What are the key properties of tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate has a molecular weight of 403.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 156708178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).