ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate

C11H15NO3 — CID 11241251

IUPACethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate
SMILESCCOC(=O)[C@H](CCC=O)n1cccc1
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)10(6-5-9-13)12-7-3-4-8-12/h3-4,7-10H,2,5-6H2,1H3/t10-/m0/s1
InChIKeyNYZAPRAIVYQLHM-JTQLQIEISA-N
MW209.25 g/mol
LogP1.57
Rot. Bonds6

About ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate

ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate (PubChem CID 11241251) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate
PubChem CID11241251
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Nameethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate
SMILESCCOC(=O)[C@H](CCC=O)n1cccc1
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)10(6-5-9-13)12-7-3-4-8-12/h3-4,7-10H,2,5-6H2,1H3/t10-/m0/s1
InChIKeyNYZAPRAIVYQLHM-JTQLQIEISA-N
XLogP1.57
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate?
The IUPAC name of ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate (CID 11241251) is ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate.
What is the SMILES notation for ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate?
The canonical SMILES for ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate is CCOC(=O)[C@H](CCC=O)n1cccc1.
What is the InChIKey of ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate?
The InChIKey is NYZAPRAIVYQLHM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-15-11(14)10(6-5-9-13)12-7-3-4-8-12/h3-4,7-10H,2,5-6H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate?
ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate has a molecular weight of 209.25 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate is sourced from PubChem (CID 11241251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).