ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate

C13H14Cl2N2O3 — CID 106993639

IUPACethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-2-20-13(19)9-4-3-7-17(9)12(18)8-5-6-10(14)16-11(8)15/h5-6,9H,2-4,7H2,1H3
InChIKeyILMDEGXOYQJYNC-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.56
Rot. Bonds3

About ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate

ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 106993639) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID106993639
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Nameethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-2-20-13(19)9-4-3-7-17(9)12(18)8-5-6-10(14)16-11(8)15/h5-6,9H,2-4,7H2,1H3
InChIKeyILMDEGXOYQJYNC-UHFFFAOYSA-N
XLogP2.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate 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 (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-(2,5-dichloropyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 114918292
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62892694
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109
ethyl 1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005584
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 106993639) is ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ILMDEGXOYQJYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-2-20-13(19)9-4-3-7-17(9)12(18)8-5-6-10(14)16-11(8)15/h5-6,9H,2-4,7H2,1H3.
What are the key properties of ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 317.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 106993639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).