[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H26N2O5 — CID 2593500

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2C1=O
InChIInChI=1S/C25H26N2O5/c1-15-7-4-5-10-21(15)27-23(29)19-12-11-18(13-20(19)24(27)30)25(31)32-14-22(28)26-16(2)8-6-9-17(26)3/h4-5,7,10-13,16-17H,6,8-9,14H2,1-3H3/t16-,17-/m1/s1
InChIKeyOQJHUWATHGEELM-IAGOWNOFSA-N
MW434.49 g/mol
LogP3.74
Rot. Bonds4

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2593500) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2593500
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2C1=O
InChIInChI=1S/C25H26N2O5/c1-15-7-4-5-10-21(15)27-23(29)19-12-11-18(13-20(19)24(27)30)25(31)32-14-22(28)26-16(2)8-6-9-17(26)3/h4-5,7,10-13,16-17H,6,8-9,14H2,1-3H3/t16-,17-/m1/s1
InChIKeyOQJHUWATHGEELM-IAGOWNOFSA-N
XLogP3.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.74
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] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593325
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491136
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8886213

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2593500) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2C1=O.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OQJHUWATHGEELM-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-15-7-4-5-10-21(15)27-23(29)19-12-11-18(13-20(19)24(27)30)25(31)32-14-22(28)26-16(2)8-6-9-17(26)3/h4-5,7,10-13,16-17H,6,8-9,14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2593500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).