methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate

C21H32N2O3Si — CID 57320173

IUPACmethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(CCc2ccccc2)CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C21H32N2O3Si/c1-21(2,3)27(5,6)26-15-18(13-12-17-10-8-7-9-11-17)23-14-19(22-16-23)20(24)25-4/h7-11,14,16,18H,12-13,15H2,1-6H3
InChIKeyBIAUZQZHQDOEKO-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.87
Rot. Bonds8

About methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate

methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate (PubChem CID 57320173) has the molecular formula C21H32N2O3Si and a molecular weight of 388.58 g/mol. Its IUPAC name is methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate
PubChem CID57320173
Molecular FormulaC21H32N2O3Si
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Namemethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(CCc2ccccc2)CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C21H32N2O3Si/c1-21(2,3)27(5,6)26-15-18(13-12-17-10-8-7-9-11-17)23-14-19(22-16-23)20(24)25-4/h7-11,14,16,18H,12-13,15H2,1-6H3
InChIKeyBIAUZQZHQDOEKO-UHFFFAOYSA-N
XLogP4.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate (CID 57320173) is methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate is COC(=O)c1cn(C(CCc2ccccc2)CO[Si](C)(C)C(C)(C)C)cn1.
What is the InChIKey of methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate?
The InChIKey is BIAUZQZHQDOEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3Si/c1-21(2,3)27(5,6)26-15-18(13-12-17-10-8-7-9-11-17)23-14-19(22-16-23)20(24)25-4/h7-11,14,16,18H,12-13,15H2,1-6H3.
What are the key properties of methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate?
methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate has a molecular weight of 388.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 57320173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).