methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate

C17H21NO3 — CID 16720445

IUPACmethyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate
SMILESCOC(=O)CCC1=CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C17H21NO3/c1-21-16(19)10-9-15-8-5-12-18(17(15)20)13-11-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3
InChIKeyRJAROABWDSJOOX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate

methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate (PubChem CID 16720445) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate
PubChem CID16720445
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate
SMILESCOC(=O)CCC1=CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C17H21NO3/c1-21-16(19)10-9-15-8-5-12-18(17(15)20)13-11-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3
InChIKeyRJAROABWDSJOOX-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate?
The IUPAC name of methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate (CID 16720445) is methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate?
The canonical SMILES for methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate is COC(=O)CCC1=CCCN(CCc2ccccc2)C1=O.
What is the InChIKey of methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate?
The InChIKey is RJAROABWDSJOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16(19)10-9-15-8-5-12-18(17(15)20)13-11-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3.
What are the key properties of methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate?
methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate has a molecular weight of 287.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate is sourced from PubChem (CID 16720445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).