(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C21H25FN2O4 — CID 26278681

IUPAC(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2C[C@H]3CC[C@@H]2C3)(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/t14-,15+,21+/m0/s1
InChIKeyHQHBCOMDISOFRW-PDSXEYIOSA-N
MW388.44 g/mol
LogP1.87
Rot. Bonds6

About (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 26278681) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID26278681
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2C[C@H]3CC[C@@H]2C3)(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/t14-,15+,21+/m0/s1
InChIKeyHQHBCOMDISOFRW-PDSXEYIOSA-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'}

Analyze (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 26278681) is (3S)-3-[2-[(1R,4S)-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 (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)C[C@@](CC(=O)N2C[C@H]3CC[C@@H]2C3)(c2ccccc2F)C1=O.
What is the InChIKey of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is HQHBCOMDISOFRW-PDSXEYIOSA-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/t14-,15+,21+/m0/s1.
What are the key properties of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
(3S)-3-[2-[(1R,4S)-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 (3S)-3-[2-[(1R,4S)-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 26278681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).