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

C21H25FN2O4 — CID 45182791

IUPAC3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CC3CCC2C3)(c2ccccc2F)C1=O
InChIInChI=1S/C21H25FN2O4/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
InChIKeyHQHBCOMDISOFRW-UHFFFAOYSA-N
MW388.44 g/mol
LogP1.87
Rot. Bonds6

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

3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 45182791) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID45182791
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CC3CCC2C3)(c2ccccc2F)C1=O
InChIInChI=1S/C21H25FN2O4/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
InChIKeyHQHBCOMDISOFRW-UHFFFAOYSA-N
XLogP1.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98260751
(3R)-3-[2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 98590702
(3R)-3-[2-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 98347590
3-[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45223495
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42380137
(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42464813
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 126462173
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 125161168
(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 42365826
ethyl (3R)-1-[2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42471463
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42168306
2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
CID 42319712

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-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-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 45182791) is 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)CC(CC(=O)N2CC3CCC2C3)(c2ccccc2F)C1=O.
What is the InChIKey of 3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is HQHBCOMDISOFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/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-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 388.44 g/mol, XLogP of 1.87, 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-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45182791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).