[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25FN2O4 — CID 9171243

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(F)cc2)CC1=O
InChIInChI=1S/C23H25FN2O4/c1-3-15-6-5-7-16(4-2)22(15)26-13-17(12-21(26)28)23(29)30-14-20(27)25-19-10-8-18(24)9-11-19/h5-11,17H,3-4,12-14H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyXUFWVLSJYINQFF-KRWDZBQOSA-N
MW412.46 g/mol
LogP3.49
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9171243) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9171243
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(F)cc2)CC1=O
InChIInChI=1S/C23H25FN2O4/c1-3-15-6-5-7-16(4-2)22(15)26-13-17(12-21(26)28)23(29)30-14-20(27)25-19-10-8-18(24)9-11-19/h5-11,17H,3-4,12-14H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyXUFWVLSJYINQFF-KRWDZBQOSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466545
[2-(3-chloroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410926
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466582
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9168446
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-(4-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42016901
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124578920
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9171243) is [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(F)cc2)CC1=O.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XUFWVLSJYINQFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-3-15-6-5-7-16(4-2)22(15)26-13-17(12-21(26)28)23(29)30-14-20(27)25-19-10-8-18(24)9-11-19/h5-11,17H,3-4,12-14H2,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 3.49, 7 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] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9171243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).