(3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C21H21FN2O2 — CID 91905969

IUPAC(3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3F)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H21FN2O2/c22-19-9-5-4-8-16(19)12-23-13-17-18(14-23)21(26)24(20(17)25)11-10-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2/t17-,18+
InChIKeyAXDZBGXJAHLFGX-HDICACEKSA-N
MW352.41 g/mol
LogP2.49
Rot. Bonds5

About (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905969) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905969
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3F)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H21FN2O2/c22-19-9-5-4-8-16(19)12-23-13-17-18(14-23)21(26)24(20(17)25)11-10-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2/t17-,18+
InChIKeyAXDZBGXJAHLFGX-HDICACEKSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905969) is (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccccc3F)C[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is AXDZBGXJAHLFGX-HDICACEKSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-19-9-5-4-8-16(19)12-23-13-17-18(14-23)21(26)24(20(17)25)11-10-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2/t17-,18+.
What are the key properties of (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 352.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).