tert-butyl 2-trimethylsilylpyrrole-1-carboxylate

C12H21NO2Si — CID 12679448

IUPACtert-butyl 2-trimethylsilylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1[Si](C)(C)C
InChIInChI=1S/C12H21NO2Si/c1-12(2,3)15-11(14)13-9-7-8-10(13)16(4,5)6/h7-9H,1-6H3
InChIKeyGRYWMWZQJYZJAB-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl 2-trimethylsilylpyrrole-1-carboxylate

tert-butyl 2-trimethylsilylpyrrole-1-carboxylate (PubChem CID 12679448) has the molecular formula C12H21NO2Si and a molecular weight of 239.39 g/mol. Its IUPAC name is tert-butyl 2-trimethylsilylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-trimethylsilylpyrrole-1-carboxylate
PubChem CID12679448
Molecular FormulaC12H21NO2Si
Molecular Weight239.39 g/mol
Exact Mass239.13
IUPAC Nametert-butyl 2-trimethylsilylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1[Si](C)(C)C
InChIInChI=1S/C12H21NO2Si/c1-12(2,3)15-11(14)13-9-7-8-10(13)16(4,5)6/h7-9H,1-6H3
InChIKeyGRYWMWZQJYZJAB-UHFFFAOYSA-N
XLogP2.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-trimethylsilylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-trimethylsilylpyrrole-1-carboxylate (CID 12679448) is tert-butyl 2-trimethylsilylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-trimethylsilylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-trimethylsilylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-trimethylsilylpyrrole-1-carboxylate?
The InChIKey is GRYWMWZQJYZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2Si/c1-12(2,3)15-11(14)13-9-7-8-10(13)16(4,5)6/h7-9H,1-6H3.
What are the key properties of tert-butyl 2-trimethylsilylpyrrole-1-carboxylate?
tert-butyl 2-trimethylsilylpyrrole-1-carboxylate has a molecular weight of 239.39 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-trimethylsilylpyrrole-1-carboxylate is sourced from PubChem (CID 12679448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).