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

C22H22BrNO3 — CID 102287685

IUPACethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C=C[C@H]1c1ccccc1Br
InChIInChI=1S/C22H22BrNO3/c1-2-27-21(25)14-19-17(18-10-6-7-11-20(18)23)12-13-24(22(19)26)15-16-8-4-3-5-9-16/h3-13,17,19H,2,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyOXVKLKYBWXKRFQ-HKUYNNGSSA-N
MW428.33 g/mol
LogP4.66
Rot. Bonds6

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

ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate (PubChem CID 102287685) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
PubChem CID102287685
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Nameethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C=C[C@H]1c1ccccc1Br
InChIInChI=1S/C22H22BrNO3/c1-2-27-21(25)14-19-17(18-10-6-7-11-20(18)23)12-13-24(22(19)26)15-16-8-4-3-5-9-16/h3-13,17,19H,2,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyOXVKLKYBWXKRFQ-HKUYNNGSSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
CID 59445856
ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
CID 143568337
ethyl 2-[(2R,3R)-1-acetyl-2-(benzylcarbamoyl)-4-oxoazetidin-3-yl]acetate
CID 67698283
(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
CID 59445895
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
ethyl 2-(4-hydroxy-2-oxo-1-propyl-3,4-dihydroquinolin-3-yl)acetate
CID 91505514
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate
CID 102495304
ethyl 2-[(2R,3S,4S)-1-benzyl-2-cyano-4-ethylazetidin-3-yl]acetate
CID 11507507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate (CID 102287685) is ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate is CCOC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C=C[C@H]1c1ccccc1Br.
What is the InChIKey of ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is OXVKLKYBWXKRFQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-2-27-21(25)14-19-17(18-10-6-7-11-20(18)23)12-13-24(22(19)26)15-16-8-4-3-5-9-16/h3-13,17,19H,2,14-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate?
ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 428.33 g/mol, XLogP of 4.66, 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-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 102287685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).