ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate

C18H21N2O3+ — CID 86642210

IUPACethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(=O)C(CCc1ccccc1)[n+]1ccccc1N
InChIInChI=1S/C18H20N2O3/c1-2-23-18(22)17(21)15(20-13-7-6-10-16(20)19)12-11-14-8-4-3-5-9-14/h3-10,13,15,19H,2,11-12H2,1H3/p+1
InChIKeyGENMNJSGQLQJQM-UHFFFAOYSA-O
MW313.38 g/mol
LogP1.86
Rot. Bonds7

About ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate

ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate (PubChem CID 86642210) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate
PubChem CID86642210
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Nameethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(=O)C(CCc1ccccc1)[n+]1ccccc1N
InChIInChI=1S/C18H20N2O3/c1-2-23-18(22)17(21)15(20-13-7-6-10-16(20)19)12-11-14-8-4-3-5-9-14/h3-10,13,15,19H,2,11-12H2,1H3/p+1
InChIKeyGENMNJSGQLQJQM-UHFFFAOYSA-O
XLogP1.86
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate (CID 86642210) is ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate is CCOC(=O)C(=O)C(CCc1ccccc1)[n+]1ccccc1N.
What is the InChIKey of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate?
The InChIKey is GENMNJSGQLQJQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O3/c1-2-23-18(22)17(21)15(20-13-7-6-10-16(20)19)12-11-14-8-4-3-5-9-14/h3-10,13,15,19H,2,11-12H2,1H3/p+1.
What are the key properties of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate?
ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate has a molecular weight of 313.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate is sourced from PubChem (CID 86642210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).