[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C22H22FN3O5 — CID 42915881

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1
InChIInChI=1S/C22H22FN3O5/c1-13(21(29)25-17-9-7-16(8-10-17)24-14(2)27)31-22(30)15-11-20(28)26(12-15)19-6-4-3-5-18(19)23/h3-10,13,15H,11-12H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyQMNIUPSMFUTHJE-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.71
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 42915881) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID42915881
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1
InChIInChI=1S/C22H22FN3O5/c1-13(21(29)25-17-9-7-16(8-10-17)24-14(2)27)31-22(30)15-11-20(28)26(12-15)19-6-4-3-5-18(19)23/h3-10,13,15H,11-12H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyQMNIUPSMFUTHJE-UHFFFAOYSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 71904834
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 97066646
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
(1-amino-1-oxopropan-2-yl) 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 154774254
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824470
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466318
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577556
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55548287

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 42915881) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QMNIUPSMFUTHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-13(21(29)25-17-9-7-16(8-10-17)24-14(2)27)31-22(30)15-11-20(28)26(12-15)19-6-4-3-5-18(19)23/h3-10,13,15H,11-12H2,1-2H3,(H,24,27)(H,25,29).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42915881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).