[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H24N2O5 — CID 7204781

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H24N2O5/c1-13-5-3-6-14(2)21(13)19(25)12-27-20(26)15-7-4-8-16(11-15)22-17(23)9-10-18(22)24/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKJUGQNHUSQHGBR-KBPBESRZSA-N
MW372.42 g/mol
LogP2.29
Rot. Bonds4

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204781) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204781
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H24N2O5/c1-13-5-3-6-14(2)21(13)19(25)12-27-20(26)15-7-4-8-16(11-15)22-17(23)9-10-18(22)24/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKJUGQNHUSQHGBR-KBPBESRZSA-N
XLogP2.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.29
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-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204410
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204672
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
(2-morpholin-4-yl-2-oxoethyl) 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204669
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204764
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768004

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204781) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is KJUGQNHUSQHGBR-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-13-5-3-6-14(2)21(13)19(25)12-27-20(26)15-7-4-8-16(11-15)22-17(23)9-10-18(22)24/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 372.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).