ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate

C22H22FNO3 — CID 102287686

IUPACethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C=C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO3/c1-2-27-21(25)14-20-19(17-8-10-18(23)11-9-17)12-13-24(22(20)26)15-16-6-4-3-5-7-16/h3-13,19-20H,2,14-15H2,1H3/t19-,20-/m0/s1
InChIKeyJIVKKNTVIPJCLE-PMACEKPBSA-N
MW367.42 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate

ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate (PubChem CID 102287686) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
PubChem CID102287686
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Nameethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C=C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO3/c1-2-27-21(25)14-20-19(17-8-10-18(23)11-9-17)12-13-24(22(20)26)15-16-6-4-3-5-7-16/h3-13,19-20H,2,14-15H2,1H3/t19-,20-/m0/s1
InChIKeyJIVKKNTVIPJCLE-PMACEKPBSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287685
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
CID 59445856
(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
CID 59445895
ethyl 2-[(2R,3R)-1-acetyl-2-(benzylcarbamoyl)-4-oxoazetidin-3-yl]acetate
CID 67698283
ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
CID 143568337
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
CID 175442187
ethyl 4-[[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxo-3,4-dihydropyridin-4-yl]methyl]piperazine-1-carboxylate
CID 163892449
ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 25011212
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate (CID 102287686) is ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate is CCOC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C=C[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is JIVKKNTVIPJCLE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-2-27-21(25)14-20-19(17-8-10-18(23)11-9-17)12-13-24(22(20)26)15-16-6-4-3-5-7-16/h3-13,19-20H,2,14-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 367.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 102287686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).