2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H22N2O5 — CID 7830297

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2=O)c1C
InChIInChI=1S/C23H22N2O5/c1-14-6-5-9-19(15(14)2)25-13-16(12-20(25)26)23(29)30-11-10-24-21(27)17-7-3-4-8-18(17)22(24)28/h3-9,16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyWQVSAZXCFXGVKY-INIZCTEOSA-N
MW406.44 g/mol
LogP2.50
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7830297) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7830297
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2=O)c1C
InChIInChI=1S/C23H22N2O5/c1-14-6-5-9-19(15(14)2)25-13-16(12-20(25)26)23(29)30-11-10-24-21(27)17-7-3-4-8-18(17)22(24)28/h3-9,16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyWQVSAZXCFXGVKY-INIZCTEOSA-N
XLogP2.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.50
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-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300
(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830284
2-(1,3-dioxoisoindol-2-yl)ethyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898647
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830381
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806022
[2-(3,4-difluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824400
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824350

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7830297) is 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@@H](C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2=O)c1C.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WQVSAZXCFXGVKY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14-6-5-9-19(15(14)2)25-13-16(12-20(25)26)23(29)30-11-10-24-21(27)17-7-3-4-8-18(17)22(24)28/h3-9,16H,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7830297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).