ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate

C14H19NO3 — CID 1379455

IUPACethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate
SMILESCCOC(=O)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H19NO3/c1-5-18-13(17)8-12(16)15-14-10(3)6-9(2)7-11(14)4/h6-7H,5,8H2,1-4H3,(H,15,16)
InChIKeyRQZPGTGVQHWJTB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.50
Rot. Bonds4

About ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate

ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate (PubChem CID 1379455) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate
PubChem CID1379455
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate
SMILESCCOC(=O)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H19NO3/c1-5-18-13(17)8-12(16)15-14-10(3)6-9(2)7-11(14)4/h6-7H,5,8H2,1-4H3,(H,15,16)
InChIKeyRQZPGTGVQHWJTB-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate (CID 1379455) is ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate is CCOC(=O)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate?
The InChIKey is RQZPGTGVQHWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-13(17)8-12(16)15-14-10(3)6-9(2)7-11(14)4/h6-7H,5,8H2,1-4H3,(H,15,16).
What are the key properties of ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate?
ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate has a molecular weight of 249.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2,4,6-trimethylanilino)propanoate is sourced from PubChem (CID 1379455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).