[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C15H19ClN2O3 — CID 3693761

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCN(C(=O)COC(=O)c1cccnc1Cl)C1CCCCC1
InChIInChI=1S/C15H19ClN2O3/c1-18(11-6-3-2-4-7-11)13(19)10-21-15(20)12-8-5-9-17-14(12)16/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyXIXITZPKWPOVAJ-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.68
Rot. Bonds4

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 3693761) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID3693761
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCN(C(=O)COC(=O)c1cccnc1Cl)C1CCCCC1
InChIInChI=1S/C15H19ClN2O3/c1-18(11-6-3-2-4-7-11)13(19)10-21-15(20)12-8-5-9-17-14(12)16/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyXIXITZPKWPOVAJ-UHFFFAOYSA-N
XLogP2.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 3693761) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is CN(C(=O)COC(=O)c1cccnc1Cl)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is XIXITZPKWPOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-18(11-6-3-2-4-7-11)13(19)10-21-15(20)12-8-5-9-17-14(12)16/h5,8-9,11H,2-4,6-7,10H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3693761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).