[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C24H24N2O5 — CID 2540577

IUPAC[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H24N2O5/c1-15-7-5-8-16(2)25(15)21(27)14-31-24(30)17-9-6-10-18(13-17)26-22(28)19-11-3-4-12-20(19)23(26)29/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16+
InChIKeyWCGVHGAIOIRAML-IYBDPMFKSA-N
MW420.47 g/mol
LogP3.43
Rot. Bonds4

About [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2540577) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2540577
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H24N2O5/c1-15-7-5-8-16(2)25(15)21(27)14-31-24(30)17-9-6-10-18(13-17)26-22(28)19-11-3-4-12-20(19)23(26)29/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16+
InChIKeyWCGVHGAIOIRAML-IYBDPMFKSA-N
XLogP3.43
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.43
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,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204781
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593500
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23798872
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204410
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491136
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645173
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465425
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 2540577) is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is WCGVHGAIOIRAML-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-15-7-5-8-16(2)25(15)21(27)14-31-24(30)17-9-6-10-18(13-17)26-22(28)19-11-3-4-12-20(19)23(26)29/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 420.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2540577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).