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

C21H20FNO4 — CID 7302134

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)c1
InChIInChI=1S/C21H20FNO4/c1-13-3-4-14(2)18(9-13)23-11-16(10-20(23)25)21(26)27-12-19(24)15-5-7-17(22)8-6-15/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1
InChIKeyOYALDIKHKGLVMR-MRXNPFEDSA-N
MW369.39 g/mol
LogP3.22
Rot. Bonds5

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

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7302134) 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-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7302134
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)c1
InChIInChI=1S/C21H20FNO4/c1-13-3-4-14(2)18(9-13)23-11-16(10-20(23)25)21(26)27-12-19(24)15-5-7-17(22)8-6-15/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1
InChIKeyOYALDIKHKGLVMR-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-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004060
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1218832
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634655
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137111
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7302134) is [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OYALDIKHKGLVMR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-13-3-4-14(2)18(9-13)23-11-16(10-20(23)25)21(26)27-12-19(24)15-5-7-17(22)8-6-15/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-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-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7302134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).