ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate

C13H16Cl2N2O2 — CID 62892694

IUPACethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-2-19-13(18)11-4-3-7-17(11)8-10-9(14)5-6-12(15)16-10/h5-6,11H,2-4,7-8H2,1H3
InChIKeyNWWWSGKIJCEWPY-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.92
Rot. Bonds4

About ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62892694) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
PubChem CID62892694
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Nameethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-2-19-13(18)11-4-3-7-17(11)8-10-9(14)5-6-12(15)16-10/h5-6,11H,2-4,7-8H2,1H3
InChIKeyNWWWSGKIJCEWPY-UHFFFAOYSA-N
XLogP2.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 62890575
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
3,6-dichloro-2-[(2,3-dimethylpiperidin-1-yl)methyl]pyridine
CID 62891492
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylate
CID 112550209
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 80611294
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[(6-amino-3-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62892331
1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane
CID 104689621
1-[1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885085
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 113330922

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate (CID 62892694) is ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is NWWWSGKIJCEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-2-19-13(18)11-4-3-7-17(11)8-10-9(14)5-6-12(15)16-10/h5-6,11H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 303.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62892694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).