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

C21H20FNO4 — CID 7830300

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)c1C
InChIInChI=1S/C21H20FNO4/c1-13-4-3-5-18(14(13)2)23-11-16(10-20(23)25)21(26)27-12-19(24)15-6-8-17(22)9-7-15/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1
InChIKeyPOEYYVKIUKWNFZ-MRXNPFEDSA-N
MW369.39 g/mol
LogP3.22
Rot. Bonds5

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

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7830300) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7830300
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)c1C
InChIInChI=1S/C21H20FNO4/c1-13-4-3-5-18(14(13)2)23-11-16(10-20(23)25)21(26)27-12-19(24)15-6-8-17(22)9-7-15/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1
InChIKeyPOEYYVKIUKWNFZ-MRXNPFEDSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824400
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806032
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830281
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824344
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137111
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634655
[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
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004086

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7830300) is [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)c1C.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is POEYYVKIUKWNFZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-13-4-3-5-18(14(13)2)23-11-16(10-20(23)25)21(26)27-12-19(24)15-6-8-17(22)9-7-15/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7830300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).