ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate

C18H20N2O3 — CID 22331237

IUPACethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H20N2O3/c1-2-23-18(22)16(11-14-7-4-3-5-8-14)17(21)20-13-15-9-6-10-19-12-15/h3-10,12,16H,2,11,13H2,1H3,(H,20,21)
InChIKeyQSLPBQXBFUQSBU-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate

ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate (PubChem CID 22331237) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate
PubChem CID22331237
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H20N2O3/c1-2-23-18(22)16(11-14-7-4-3-5-8-14)17(21)20-13-15-9-6-10-19-12-15/h3-10,12,16H,2,11,13H2,1H3,(H,20,21)
InChIKeyQSLPBQXBFUQSBU-UHFFFAOYSA-N
XLogP2.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.12
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
The IUPAC name of ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate (CID 22331237) is ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
The canonical SMILES for ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate is CCOC(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1.
What is the InChIKey of ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
The InChIKey is QSLPBQXBFUQSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-23-18(22)16(11-14-7-4-3-5-8-14)17(21)20-13-15-9-6-10-19-12-15/h3-10,12,16H,2,11,13H2,1H3,(H,20,21).
What are the key properties of ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate?
ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate has a molecular weight of 312.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoate is sourced from PubChem (CID 22331237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).