tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate

C11H15NO3 — CID 22925287

IUPACtert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)7-9(13)8-5-4-6-12-8/h4-6,12H,7H2,1-3H3
InChIKeyXHPUMLCNUYIEAG-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate

tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 22925287) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
PubChem CID22925287
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)7-9(13)8-5-4-6-12-8/h4-6,12H,7H2,1-3H3
InChIKeyXHPUMLCNUYIEAG-UHFFFAOYSA-N
XLogP1.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate (CID 22925287) is tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate is CC(C)(C)OC(=O)CC(=O)c1ccc[nH]1.
What is the InChIKey of tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is XHPUMLCNUYIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)7-9(13)8-5-4-6-12-8/h4-6,12H,7H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 209.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 22925287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).