[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C15H18ClN3O4 — CID 2634355

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H18ClN3O4/c16-13-11(7-4-8-17-13)14(21)23-9-12(20)19-15(22)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,18,19,20,22)
InChIKeyCKIILWDGJXNNRH-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.05
Rot. Bonds4

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2634355) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2634355
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H18ClN3O4/c16-13-11(7-4-8-17-13)14(21)23-9-12(20)19-15(22)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,18,19,20,22)
InChIKeyCKIILWDGJXNNRH-UHFFFAOYSA-N
XLogP2.05
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2634355) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is CKIILWDGJXNNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-13-11(7-4-8-17-13)14(21)23-9-12(20)19-15(22)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,18,19,20,22).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2634355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).