[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C21H29FN2O4 — CID 55941551

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H29FN2O4/c1-13(2)19(23-20(26)16-10-5-6-11-17(16)22)21(27)28-12-18(25)24-14(3)8-7-9-15(24)4/h5-6,10-11,13-15,19H,7-9,12H2,1-4H3,(H,23,26)/t14?,15?,19-/m0/s1
InChIKeyWTRQZHVORTVAIZ-ZOJXTTQQSA-N
MW392.47 g/mol
LogP2.91
Rot. Bonds6

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55941551) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID55941551
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H29FN2O4/c1-13(2)19(23-20(26)16-10-5-6-11-17(16)22)21(27)28-12-18(25)24-14(3)8-7-9-15(24)4/h5-6,10-11,13-15,19H,7-9,12H2,1-4H3,(H,23,26)/t14?,15?,19-/m0/s1
InChIKeyWTRQZHVORTVAIZ-ZOJXTTQQSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
2-fluoro-N-[3-methyl-1-[4-(2-methylpiperidin-1-yl)butylamino]-1-oxobutan-2-yl]benzamide
CID 55717527
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 5126985
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567588
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55926713
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23798872
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326
N-[1-[(4-aminocyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119475606

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 55941551) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1C(C)CCCC1C.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is WTRQZHVORTVAIZ-ZOJXTTQQSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-13(2)19(23-20(26)16-10-5-6-11-17(16)22)21(27)28-12-18(25)24-14(3)8-7-9-15(24)4/h5-6,10-11,13-15,19H,7-9,12H2,1-4H3,(H,23,26)/t14?,15?,19-/m0/s1.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 392.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).