[2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C13H14Cl2N2O3 — CID 2432473

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCC1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-5-8(6-16-12(10)15)13(19)20-7-11(18)17-9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H,17,18)
InChIKeyIRPVQHPYRAMLCS-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.60
Rot. Bonds4

About [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2432473) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2432473
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCC1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-5-8(6-16-12(10)15)13(19)20-7-11(18)17-9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H,17,18)
InChIKeyIRPVQHPYRAMLCS-UHFFFAOYSA-N
XLogP2.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2432473) is [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is IRPVQHPYRAMLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-10-5-8(6-16-12(10)15)13(19)20-7-11(18)17-9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H,17,18).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 317.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2432473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).