ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate

C11H14N2O3 — CID 110465393

IUPACethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
SMILESCCOC(=O)CC(=O)NCc1cccnc1
InChIInChI=1S/C11H14N2O3/c1-2-16-11(15)6-10(14)13-8-9-4-3-5-12-7-9/h3-5,7H,2,6,8H2,1H3,(H,13,14)
InChIKeyARQACVQHCRODKK-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.65
Rot. Bonds5

About ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate

ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate (PubChem CID 110465393) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
PubChem CID110465393
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
SMILESCCOC(=O)CC(=O)NCc1cccnc1
InChIInChI=1S/C11H14N2O3/c1-2-16-11(15)6-10(14)13-8-9-4-3-5-12-7-9/h3-5,7H,2,6,8H2,1H3,(H,13,14)
InChIKeyARQACVQHCRODKK-UHFFFAOYSA-N
XLogP0.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
N'-(4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)propanediamide
CID 108947690
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 669602
2-(5-bromo-3-pyridinyl)-N-(pyridin-3-ylmethyl)acetamide
CID 142612479
3-(aminomethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 81071444
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
3-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 38019578

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate (CID 110465393) is ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate is CCOC(=O)CC(=O)NCc1cccnc1.
What is the InChIKey of ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
The InChIKey is ARQACVQHCRODKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-16-11(15)6-10(14)13-8-9-4-3-5-12-7-9/h3-5,7H,2,6,8H2,1H3,(H,13,14).
What are the key properties of ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate has a molecular weight of 222.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate is sourced from PubChem (CID 110465393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).