ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate

C12H19NO4 — CID 54691690

IUPACethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate
SMILESCCCCCN1CC(C(=O)OCC)=C(O)C1=O
InChIInChI=1S/C12H19NO4/c1-3-5-6-7-13-8-9(10(14)11(13)15)12(16)17-4-2/h14H,3-8H2,1-2H3
InChIKeyNBECQUZYURVSOQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.39
Rot. Bonds6

About ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate (PubChem CID 54691690) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate
PubChem CID54691690
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate
SMILESCCCCCN1CC(C(=O)OCC)=C(O)C1=O
InChIInChI=1S/C12H19NO4/c1-3-5-6-7-13-8-9(10(14)11(13)15)12(16)17-4-2/h14H,3-8H2,1-2H3
InChIKeyNBECQUZYURVSOQ-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate (CID 54691690) is ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate is CCCCCN1CC(C(=O)OCC)=C(O)C1=O.
What is the InChIKey of ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate?
The InChIKey is NBECQUZYURVSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-5-6-7-13-8-9(10(14)11(13)15)12(16)17-4-2/h14H,3-8H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-oxo-1-pentyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54691690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).