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

C21H21FN2O4 — CID 9168446

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1
InChIInChI=1S/C21H21FN2O4/c1-13-7-14(2)9-18(8-13)24-11-15(10-20(24)26)21(27)28-12-19(25)23-17-5-3-16(22)4-6-17/h3-9,15H,10-12H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyVAMJKXDQBBXTKR-OAHLLOKOSA-N
MW384.41 g/mol
LogP2.98
Rot. Bonds5

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

[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9168446) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9168446
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1
InChIInChI=1S/C21H21FN2O4/c1-13-7-14(2)9-18(8-13)24-11-15(10-20(24)26)21(27)28-12-19(25)23-17-5-3-16(22)4-6-17/h3-9,15H,10-12H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyVAMJKXDQBBXTKR-OAHLLOKOSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9167503
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263899
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466545
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171243
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9168446) is [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VAMJKXDQBBXTKR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13-7-14(2)9-18(8-13)24-11-15(10-20(24)26)21(27)28-12-19(25)23-17-5-3-16(22)4-6-17/h3-9,15H,10-12H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9168446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).