(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

C21H25ClN2O4 — CID 98260751

IUPAC(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
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2C[C@@H]3CC[C@@H]2C3)(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/t14-,15-,21-/m1/s1
InChIKeyYAOZRKGACGZJQD-VTJXTGGHSA-N
MW404.89 g/mol
LogP2.38
Rot. Bonds6

About (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

(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 (PubChem CID 98260751) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98260751
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(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
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2C[C@@H]3CC[C@@H]2C3)(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/t14-,15-,21-/m1/s1
InChIKeyYAOZRKGACGZJQD-VTJXTGGHSA-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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Related Compounds

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
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45182791
(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
(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 25365284
(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 42380968
(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98585073
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45196529
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]acetamide
CID 74498065
(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279132
(3R)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279133

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)C[C@@](CC(=O)N2C[C@@H]3CC[C@@H]2C3)(c2ccccc2Cl)C1=O.
What is the InChIKey of (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?
The InChIKey is YAOZRKGACGZJQD-VTJXTGGHSA-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/t14-,15-,21-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 98260751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).