tert-butyl 2-acetylpyrrole-1-carboxylate

C11H15NO3 — CID 12679452

IUPACtert-butyl 2-acetylpyrrole-1-carboxylate
SMILESCC(=O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h5-7H,1-4H3
InChIKeyCQQGJQPTVFPJFK-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 2-acetylpyrrole-1-carboxylate

tert-butyl 2-acetylpyrrole-1-carboxylate (PubChem CID 12679452) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is tert-butyl 2-acetylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetylpyrrole-1-carboxylate
PubChem CID12679452
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Nametert-butyl 2-acetylpyrrole-1-carboxylate
SMILESCC(=O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h5-7H,1-4H3
InChIKeyCQQGJQPTVFPJFK-UHFFFAOYSA-N
XLogP2.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-acetylpyrrole-1-carboxylate (CID 12679452) is tert-butyl 2-acetylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetylpyrrole-1-carboxylate is CC(=O)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetylpyrrole-1-carboxylate?
The InChIKey is CQQGJQPTVFPJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 2-acetylpyrrole-1-carboxylate?
tert-butyl 2-acetylpyrrole-1-carboxylate has a molecular weight of 209.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetylpyrrole-1-carboxylate is sourced from PubChem (CID 12679452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).