ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate

C13H15N3O3 — CID 63717533

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

About ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate

ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate (PubChem CID 63717533) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate
PubChem CID63717533
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C13H15N3O3/c1-3-19-12(17)6-7-16(2)13(18)11-5-4-10(8-14)9-15-11/h4-5,9H,3,6-7H2,1-2H3
InChIKeyBVMZWCLHSHOPAN-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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Related Compounds

ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate
CID 55231343
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
CID 63717102
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
5-cyano-N-ethyl-N-propylpyridine-2-carboxamide
CID 63717846
5-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
CID 55230950
5-cyano-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63718577
ethyl 3-[(6-chloropyridine-2-carbonyl)-methylamino]propanoate
CID 62239281
N-butyl-5-cyano-N-ethylpyridine-2-carboxamide
CID 63719310
5-cyano-N-(2-hydroxyethyl)-N-propylpyridine-2-carboxamide
CID 63724052
5-cyano-N-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-2-carboxamide
CID 86783276
5-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 64511384
ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate
CID 66462957

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate (CID 63717533) is ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(C#N)cn1.
What is the InChIKey of ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate?
The InChIKey is BVMZWCLHSHOPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-19-12(17)6-7-16(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 ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate?
ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]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 ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate is sourced from PubChem (CID 63717533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).