[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H19F2NO4 — CID 7824400

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)c(F)c3)CC2=O)c1C
InChIInChI=1S/C21H19F2NO4/c1-12-4-3-5-18(13(12)2)24-10-15(9-20(24)26)21(27)28-11-19(25)14-6-7-16(22)17(23)8-14/h3-8,15H,9-11H2,1-2H3/t15-/m1/s1
InChIKeyRCGGNZVIDCINAN-OAHLLOKOSA-N
MW387.38 g/mol
LogP3.36
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7824400) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7824400
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)c(F)c3)CC2=O)c1C
InChIInChI=1S/C21H19F2NO4/c1-12-4-3-5-18(13(12)2)24-10-15(9-20(24)26)21(27)28-11-19(25)14-6-7-16(22)17(23)8-14/h3-8,15H,9-11H2,1-2H3/t15-/m1/s1
InChIKeyRCGGNZVIDCINAN-OAHLLOKOSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300
[2-(3,4-difluorophenyl)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908579
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806032
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004086
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004217
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824344
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806010

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7824400) is [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)c(F)c3)CC2=O)c1C.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RCGGNZVIDCINAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-12-4-3-5-18(13(12)2)24-10-15(9-20(24)26)21(27)28-11-19(25)14-6-7-16(22)17(23)8-14/h3-8,15H,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 387.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7824400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).