(2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H27FN4O4 — CID 90465984

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(F)cc3N3CCCC3)CC2C1
InChIInChI=1S/C22H27FN4O4/c23-18-4-3-15(19(9-18)25-7-1-2-8-25)10-24-11-16-13-26(14-17(16)12-24)22(30)31-27-20(28)5-6-21(27)29/h3-4,9,16-17H,1-2,5-8,10-14H2
InChIKeyXTJHVWYAYOMXNW-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.99
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90465984) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90465984
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(F)cc3N3CCCC3)CC2C1
InChIInChI=1S/C22H27FN4O4/c23-18-4-3-15(19(9-18)25-7-1-2-8-25)10-24-11-16-13-26(14-17(16)12-24)22(30)31-27-20(28)5-6-21(27)29/h3-4,9,16-17H,1-2,5-8,10-14H2
InChIKeyXTJHVWYAYOMXNW-UHFFFAOYSA-N
XLogP1.99
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90465984) is (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(F)cc3N3CCCC3)CC2C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is XTJHVWYAYOMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c23-18-4-3-15(19(9-18)25-7-1-2-8-25)10-24-11-16-13-26(14-17(16)12-24)22(30)31-27-20(28)5-6-21(27)29/h3-4,9,16-17H,1-2,5-8,10-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(4-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90465984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).