[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H28N2O5 — CID 22747960

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O5/c1-13(2)19(24-20(26)16-7-5-6-8-17(16)21(24)27)22(28)29-12-18(25)23-10-14(3)9-15(4)11-23/h5-8,13-15,19H,9-12H2,1-4H3/t14-,15-,19+/m0/s1
InChIKeyYMERGZCWSLYCQB-YZVOILCLSA-N
MW400.48 g/mol
LogP2.35
Rot. Bonds5

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22747960) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22747960
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O5/c1-13(2)19(24-20(26)16-7-5-6-8-17(16)21(24)27)22(28)29-12-18(25)23-10-14(3)9-15(4)11-23/h5-8,13-15,19H,9-12H2,1-4H3/t14-,15-,19+/m0/s1
InChIKeyYMERGZCWSLYCQB-YZVOILCLSA-N
XLogP2.35
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2386855
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748033
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4648818
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2448561
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4022596
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22747960) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is YMERGZCWSLYCQB-YZVOILCLSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13(2)19(24-20(26)16-7-5-6-8-17(16)21(24)27)22(28)29-12-18(25)23-10-14(3)9-15(4)11-23/h5-8,13-15,19H,9-12H2,1-4H3/t14-,15-,19+/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 400.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22747960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).