diethyl 2-pyrrol-1-ylpropanedioate

C11H15NO4 — CID 2782128

IUPACdiethyl 2-pyrrol-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1cccc1
InChIInChI=1S/C11H15NO4/c1-3-15-10(13)9(11(14)16-4-2)12-7-5-6-8-12/h5-9H,3-4H2,1-2H3
InChIKeyDUAOPKFJIPCUNK-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.16
Rot. Bonds5

About diethyl 2-pyrrol-1-ylpropanedioate

diethyl 2-pyrrol-1-ylpropanedioate (PubChem CID 2782128) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is diethyl 2-pyrrol-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pyrrol-1-ylpropanedioate
PubChem CID2782128
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namediethyl 2-pyrrol-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1cccc1
InChIInChI=1S/C11H15NO4/c1-3-15-10(13)9(11(14)16-4-2)12-7-5-6-8-12/h5-9H,3-4H2,1-2H3
InChIKeyDUAOPKFJIPCUNK-UHFFFAOYSA-N
XLogP1.16
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl 2-pyrrol-1-ylpropanedioate?
The IUPAC name of diethyl 2-pyrrol-1-ylpropanedioate (CID 2782128) is diethyl 2-pyrrol-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-pyrrol-1-ylpropanedioate?
The canonical SMILES for diethyl 2-pyrrol-1-ylpropanedioate is CCOC(=O)C(C(=O)OCC)n1cccc1.
What is the InChIKey of diethyl 2-pyrrol-1-ylpropanedioate?
The InChIKey is DUAOPKFJIPCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-15-10(13)9(11(14)16-4-2)12-7-5-6-8-12/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-pyrrol-1-ylpropanedioate?
diethyl 2-pyrrol-1-ylpropanedioate has a molecular weight of 225.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pyrrol-1-ylpropanedioate is sourced from PubChem (CID 2782128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).