diethyl 2-(2-pyrrol-1-ylethyl)propanedioate

C13H19NO4 — CID 10848480

IUPACdiethyl 2-(2-pyrrol-1-ylethyl)propanedioate
SMILESCCOC(=O)C(CCn1cccc1)C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-3-17-12(15)11(13(16)18-4-2)7-10-14-8-5-6-9-14/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyNPBBSUQAJWWSHH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.62
Rot. Bonds7

About diethyl 2-(2-pyrrol-1-ylethyl)propanedioate

diethyl 2-(2-pyrrol-1-ylethyl)propanedioate (PubChem CID 10848480) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is diethyl 2-(2-pyrrol-1-ylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-pyrrol-1-ylethyl)propanedioate
PubChem CID10848480
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namediethyl 2-(2-pyrrol-1-ylethyl)propanedioate
SMILESCCOC(=O)C(CCn1cccc1)C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-3-17-12(15)11(13(16)18-4-2)7-10-14-8-5-6-9-14/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyNPBBSUQAJWWSHH-UHFFFAOYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-pyrrol-1-ylethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
2-pyrrol-1-ylethyl 2-butylheptanoate
CID 91192069
diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate
CID 10619688
ethyl 2-oxo-2-(3-pyrrol-1-ylpropylamino)acetate
CID 90500544
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 4-(3-pyrrol-1-ylpropanoyl)piperazine-1-carboxylate
CID 46343129
ethyl 2-(pyrrol-1-ylamino)pentanoate
CID 83041117
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
CID 42579739

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-pyrrol-1-ylethyl)propanedioate?
The IUPAC name of diethyl 2-(2-pyrrol-1-ylethyl)propanedioate (CID 10848480) is diethyl 2-(2-pyrrol-1-ylethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-pyrrol-1-ylethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-pyrrol-1-ylethyl)propanedioate is CCOC(=O)C(CCn1cccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-pyrrol-1-ylethyl)propanedioate?
The InChIKey is NPBBSUQAJWWSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-12(15)11(13(16)18-4-2)7-10-14-8-5-6-9-14/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of diethyl 2-(2-pyrrol-1-ylethyl)propanedioate?
diethyl 2-(2-pyrrol-1-ylethyl)propanedioate has a molecular weight of 253.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-pyrrol-1-ylethyl)propanedioate is sourced from PubChem (CID 10848480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).