tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate

C11H15NO4 — CID 135037539

IUPACtert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(=O)C1=CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H15NO4/c1-7(13)8-5-6-12(9(8)14)10(15)16-11(2,3)4/h5H,6H2,1-4H3
InChIKeyHXRWVDSOLUYACR-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.28
Rot. Bonds1

About tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 135037539) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID135037539
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nametert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(=O)C1=CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H15NO4/c1-7(13)8-5-6-12(9(8)14)10(15)16-11(2,3)4/h5H,6H2,1-4H3
InChIKeyHXRWVDSOLUYACR-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate (CID 135037539) is tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate is CC(=O)C1=CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is HXRWVDSOLUYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(13)8-5-6-12(9(8)14)10(15)16-11(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 135037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).