tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate

C12H21NO3Si — CID 50917656

IUPACtert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1O[Si](C)(C)C
InChIInChI=1S/C12H21NO3Si/c1-12(2,3)15-11(14)13-9-7-8-10(13)16-17(4,5)6/h7-9H,1-6H3
InChIKeyABMUAASSKPPEEC-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate

tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate (PubChem CID 50917656) has the molecular formula C12H21NO3Si and a molecular weight of 255.39 g/mol. Its IUPAC name is tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate
PubChem CID50917656
Molecular FormulaC12H21NO3Si
Molecular Weight255.39 g/mol
Exact Mass255.13
IUPAC Nametert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1O[Si](C)(C)C
InChIInChI=1S/C12H21NO3Si/c1-12(2,3)15-11(14)13-9-7-8-10(13)16-17(4,5)6/h7-9H,1-6H3
InChIKeyABMUAASSKPPEEC-UHFFFAOYSA-N
XLogP3.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate (CID 50917656) is tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1O[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate?
The InChIKey is ABMUAASSKPPEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3Si/c1-12(2,3)15-11(14)13-9-7-8-10(13)16-17(4,5)6/h7-9H,1-6H3.
What are the key properties of tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate?
tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate has a molecular weight of 255.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-trimethylsilyloxypyrrole-1-carboxylate is sourced from PubChem (CID 50917656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).