methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate

C13H15N3O3 — CID 63717102

IUPACmethyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H15N3O3/c1-3-16(7-6-12(17)19-2)13(18)11-5-4-10(8-14)9-15-11/h4-5,9H,3,6-7H2,1-2H3
InChIKeyGNKCYCBFAZFXMI-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.98
Rot. Bonds5

About methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate

methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate (PubChem CID 63717102) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
PubChem CID63717102
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H15N3O3/c1-3-16(7-6-12(17)19-2)13(18)11-5-4-10(8-14)9-15-11/h4-5,9H,3,6-7H2,1-2H3
InChIKeyGNKCYCBFAZFXMI-UHFFFAOYSA-N
XLogP0.98
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate (CID 63717102) is methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)c1ccc(C#N)cn1.
What is the InChIKey of methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate?
The InChIKey is GNKCYCBFAZFXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-16(7-6-12(17)19-2)13(18)11-5-4-10(8-14)9-15-11/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate?
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate has a molecular weight of 261.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate is sourced from PubChem (CID 63717102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).