(3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C20H23F2N3O3 — CID 91916107

IUPAC(3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccc(F)cc3F)C[C@H]2C1=O
InChIInChI=1S/C20H23F2N3O3/c21-14-5-4-13(17(22)9-14)10-23-11-15-16(12-23)20(28)25(19(15)27)8-2-7-24-6-1-3-18(24)26/h4-5,9,15-16H,1-3,6-8,10-12H2/t15-,16+
InChIKeyPCBHEYYRXBVNCK-IYBDPMFKSA-N
MW391.42 g/mol
LogP1.39
Rot. Bonds6

About (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916107) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916107
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccc(F)cc3F)C[C@H]2C1=O
InChIInChI=1S/C20H23F2N3O3/c21-14-5-4-13(17(22)9-14)10-23-11-15-16(12-23)20(28)25(19(15)27)8-2-7-24-6-1-3-18(24)26/h4-5,9,15-16H,1-3,6-8,10-12H2/t15-,16+
InChIKeyPCBHEYYRXBVNCK-IYBDPMFKSA-N
XLogP1.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.39
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 (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916107) is (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccc(F)cc3F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is PCBHEYYRXBVNCK-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c21-14-5-4-13(17(22)9-14)10-23-11-15-16(12-23)20(28)25(19(15)27)8-2-7-24-6-1-3-18(24)26/h4-5,9,15-16H,1-3,6-8,10-12H2/t15-,16+.
What are the key properties of (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 391.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2,4-difluorophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).