ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate

C17H18NO3+ — CID 44723257

IUPACethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc[n+](C(C)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H18NO3/c1-3-21-17(20)15-10-7-11-18(12-15)13(2)16(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/q+1
InChIKeyQBMWKXRGDRWKLM-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.59
Rot. Bonds5

About ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate

ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate (PubChem CID 44723257) has the molecular formula C17H18NO3+ and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
PubChem CID44723257
Molecular FormulaC17H18NO3+
Molecular Weight284.34 g/mol
Exact Mass284.13
IUPAC Nameethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc[n+](C(C)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H18NO3/c1-3-21-17(20)15-10-7-11-18(12-15)13(2)16(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/q+1
InChIKeyQBMWKXRGDRWKLM-UHFFFAOYSA-N
XLogP2.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 158970570
CID 158970570
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348
ethyl benzoate;sulfuryl dichloride
CID 159512060
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate
CID 11650888
ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate
CID 3658380
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate (CID 44723257) is ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc[n+](C(C)C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate?
The InChIKey is QBMWKXRGDRWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO3/c1-3-21-17(20)15-10-7-11-18(12-15)13(2)16(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/q+1.
What are the key properties of ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate?
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 44723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).