diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate

C16H18N2O4 — CID 71724406

IUPACdiethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccn1-c1ccccn1
InChIInChI=1S/C16H18N2O4/c1-3-21-15(19)14(16(20)22-4-2)12-8-7-11-18(12)13-9-5-6-10-17-13/h5-11,14H,3-4H2,1-2H3
InChIKeyYAQLXHSNZDDRQY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.08
Rot. Bonds6

About diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate

diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate (PubChem CID 71724406) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate
PubChem CID71724406
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namediethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccn1-c1ccccn1
InChIInChI=1S/C16H18N2O4/c1-3-21-15(19)14(16(20)22-4-2)12-8-7-11-18(12)13-9-5-6-10-17-13/h5-11,14H,3-4H2,1-2H3
InChIKeyYAQLXHSNZDDRQY-UHFFFAOYSA-N
XLogP2.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)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

ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
ethyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-phenylacetate
CID 108805316
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
N,N-dimethyl-2-[methyl-[(1-pyridin-2-ylpyrrol-2-yl)methyl]amino]propanamide
CID 50973005
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl pyridine-2-carboxylate
CID 17307
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
ethyl 3-oxo-2-(3-oxo-5-propyl-2-pyridin-2-ylpyrazolidin-1-yl)hexanoate
CID 67581829

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate (CID 71724406) is diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccn1-c1ccccn1.
What is the InChIKey of diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate?
The InChIKey is YAQLXHSNZDDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-21-15(19)14(16(20)22-4-2)12-8-7-11-18(12)13-9-5-6-10-17-13/h5-11,14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate?
diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate has a molecular weight of 302.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-pyridin-2-ylpyrrol-2-yl)propanedioate is sourced from PubChem (CID 71724406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).