ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate

C15H20N2O4 — CID 54422680

IUPACethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cnccc1NC(=O)C(C)(C)C
InChIInChI=1S/C15H20N2O4/c1-5-21-13(19)12(18)8-10-9-16-7-6-11(10)17-14(20)15(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,16,17,20)
InChIKeyWBXIOUDMDLPGLT-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.74
Rot. Bonds5

About ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate

ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate (PubChem CID 54422680) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate
PubChem CID54422680
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cnccc1NC(=O)C(C)(C)C
InChIInChI=1S/C15H20N2O4/c1-5-21-13(19)12(18)8-10-9-16-7-6-11(10)17-14(20)15(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,16,17,20)
InChIKeyWBXIOUDMDLPGLT-UHFFFAOYSA-N
XLogP1.74
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate (CID 54422680) is ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cnccc1NC(=O)C(C)(C)C.
What is the InChIKey of ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate?
The InChIKey is WBXIOUDMDLPGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-5-21-13(19)12(18)8-10-9-16-7-6-11(10)17-14(20)15(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,16,17,20).
What are the key properties of ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate?
ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate has a molecular weight of 292.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 54422680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).