methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate

C13H17ClN2O4 — CID 78958864

IUPACmethyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1cccc(Cl)n1
InChIInChI=1S/C13H17ClN2O4/c1-19-9-8-16(7-6-12(17)20-2)13(18)10-4-3-5-11(14)15-10/h3-5H,6-9H2,1-2H3
InChIKeyKJUYCGUQEDFCDE-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.39
Rot. Bonds7

About methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 78958864) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate
PubChem CID78958864
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Namemethyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1cccc(Cl)n1
InChIInChI=1S/C13H17ClN2O4/c1-19-9-8-16(7-6-12(17)20-2)13(18)10-4-3-5-11(14)15-10/h3-5H,6-9H2,1-2H3
InChIKeyKJUYCGUQEDFCDE-UHFFFAOYSA-N
XLogP1.39
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.39
H-Bond Donors ≤ 50
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 methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate (CID 78958864) is methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)c1cccc(Cl)n1.
What is the InChIKey of methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is KJUYCGUQEDFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-19-9-8-16(7-6-12(17)20-2)13(18)10-4-3-5-11(14)15-10/h3-5H,6-9H2,1-2H3.
What are the key properties of methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 300.74 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 78958864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).