3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C21H25ClN2O4 — CID 45181283

IUPAC3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CC3CCC2C3)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H25ClN2O4/c1-28-9-8-23-18(25)11-21(20(23)27,16-4-2-3-5-17(16)22)12-19(26)24-13-14-6-7-15(24)10-14/h2-5,14-15H,6-13H2,1H3
InChIKeyYAOZRKGACGZJQD-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 45181283) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID45181283
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CC3CCC2C3)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H25ClN2O4/c1-28-9-8-23-18(25)11-21(20(23)27,16-4-2-3-5-17(16)22)12-19(26)24-13-14-6-7-15(24)10-14/h2-5,14-15H,6-13H2,1H3
InChIKeyYAOZRKGACGZJQD-UHFFFAOYSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 45181283) is 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)CC(CC(=O)N2CC3CCC2C3)(c2ccccc2Cl)C1=O.
What is the InChIKey of 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is YAOZRKGACGZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-28-9-8-23-18(25)11-21(20(23)27,16-4-2-3-5-17(16)22)12-19(26)24-13-14-6-7-15(24)10-14/h2-5,14-15H,6-13H2,1H3.
What are the key properties of 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 404.89 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45181283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).