[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C21H26F2N2O4 — CID 11928928

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N1C[C@H](C(=O)OCC(=O)Nc2ccc(F)cc2F)CC1=O
InChIInChI=1S/C21H26F2N2O4/c1-12-4-3-5-18(13(12)2)25-10-14(8-20(25)27)21(28)29-11-19(26)24-17-7-6-15(22)9-16(17)23/h6-7,9,12-14,18H,3-5,8,10-11H2,1-2H3,(H,24,26)/t12-,13-,14-,18-/m1/s1
InChIKeyWQRJTQSTPDOJMR-UHQDVWGKSA-N
MW408.45 g/mol
LogP3.12
Rot. Bonds5

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

[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11928928) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11928928
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N1C[C@H](C(=O)OCC(=O)Nc2ccc(F)cc2F)CC1=O
InChIInChI=1S/C21H26F2N2O4/c1-12-4-3-5-18(13(12)2)25-10-14(8-20(25)27)21(28)29-11-19(26)24-17-7-6-15(22)9-16(17)23/h6-7,9,12-14,18H,3-5,8,10-11H2,1-2H3,(H,24,26)/t12-,13-,14-,18-/m1/s1
InChIKeyWQRJTQSTPDOJMR-UHQDVWGKSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929020
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927762
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928876
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929803
[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929029
[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928953

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11928928) is [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H]1[C@H](C)CCC[C@H]1N1C[C@H](C(=O)OCC(=O)Nc2ccc(F)cc2F)CC1=O.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WQRJTQSTPDOJMR-UHQDVWGKSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-12-4-3-5-18(13(12)2)25-10-14(8-20(25)27)21(28)29-11-19(26)24-17-7-6-15(22)9-16(17)23/h6-7,9,12-14,18H,3-5,8,10-11H2,1-2H3,(H,24,26)/t12-,13-,14-,18-/m1/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11928928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).