methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate

C17H20N2O3Si — CID 166350628

IUPACmethyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CNc2ccccc2C#C[Si](C)(C)C)n1
InChIInChI=1S/C17H20N2O3Si/c1-21-17(20)15-12-22-16(19-15)11-18-14-8-6-5-7-13(14)9-10-23(2,3)4/h5-8,12,18H,11H2,1-4H3
InChIKeyIPPHKBJUYYRQQS-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 166350628) has the molecular formula C17H20N2O3Si and a molecular weight of 328.44 g/mol. Its IUPAC name is methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID166350628
Molecular FormulaC17H20N2O3Si
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CNc2ccccc2C#C[Si](C)(C)C)n1
InChIInChI=1S/C17H20N2O3Si/c1-21-17(20)15-12-22-16(19-15)11-18-14-8-6-5-7-13(14)9-10-23(2,3)4/h5-8,12,18H,11H2,1-4H3
InChIKeyIPPHKBJUYYRQQS-UHFFFAOYSA-N
XLogP3.30
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
[2-(2-trimethylsilylethynyl)phenyl]urea
CID 11299239
methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 811004
methyl 2-(2-trimethylsilylethynyl)naphthalene-1-carboxylate
CID 66640173
methyl 2-[[tert-butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 811002
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
CID 82295165
methyl 2-[[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
CID 810996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate (CID 166350628) is methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CNc2ccccc2C#C[Si](C)(C)C)n1.
What is the InChIKey of methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is IPPHKBJUYYRQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3Si/c1-21-17(20)15-12-22-16(19-15)11-18-14-8-6-5-7-13(14)9-10-23(2,3)4/h5-8,12,18H,11H2,1-4H3.
What are the key properties of methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 328.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 166350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).