(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

C26H29FN2O4 — CID 26328768

IUPAC(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccccc3F)C2)(c2ccccc2C)C1=O
InChIInChI=1S/C26H29FN2O4/c1-18-7-3-5-9-21(18)26(16-24(31)29(25(26)32)13-14-33-2)15-23(30)28-12-11-19(17-28)20-8-4-6-10-22(20)27/h3-10,19H,11-17H2,1-2H3/t19-,26+/m1/s1
InChIKeyJVQDBDUWPRSUNR-BCHFMIIMSA-N
MW452.53 g/mol
LogP3.18
Rot. Bonds7

About (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 26328768) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID26328768
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccccc3F)C2)(c2ccccc2C)C1=O
InChIInChI=1S/C26H29FN2O4/c1-18-7-3-5-9-21(18)26(16-24(31)29(25(26)32)13-14-33-2)15-23(30)28-12-11-19(17-28)20-8-4-6-10-22(20)27/h3-10,19H,11-17H2,1-2H3/t19-,26+/m1/s1
InChIKeyJVQDBDUWPRSUNR-BCHFMIIMSA-N
XLogP3.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.18
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 (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione (CID 26328768) is (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione is COCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccccc3F)C2)(c2ccccc2C)C1=O.
What is the InChIKey of (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JVQDBDUWPRSUNR-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-18-7-3-5-9-21(18)26(16-24(31)29(25(26)32)13-14-33-2)15-23(30)28-12-11-19(17-28)20-8-4-6-10-22(20)27/h3-10,19H,11-17H2,1-2H3/t19-,26+/m1/s1.
What are the key properties of (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 452.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 26328768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).