4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde

C15H15F2N3O3 — CID 98292764

IUPAC4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN([C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)CC1
InChIInChI=1S/C15H15F2N3O3/c16-11-2-1-10(7-12(11)17)20-14(22)8-13(15(20)23)19-5-3-18(9-21)4-6-19/h1-2,7,9,13H,3-6,8H2/t13-/m0/s1
InChIKeySTXPFFQWWFTSOE-ZDUSSCGKSA-N
MW323.30 g/mol
LogP0.37
Rot. Bonds3

About 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde

4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde (PubChem CID 98292764) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
PubChem CID98292764
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN([C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)CC1
InChIInChI=1S/C15H15F2N3O3/c16-11-2-1-10(7-12(11)17)20-14(22)8-13(15(20)23)19-5-3-18(9-21)4-6-19/h1-2,7,9,13H,3-6,8H2/t13-/m0/s1
InChIKeySTXPFFQWWFTSOE-ZDUSSCGKSA-N
XLogP0.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde (CID 98292764) is 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde is O=CN1CCN([C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)CC1.
What is the InChIKey of 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is STXPFFQWWFTSOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c16-11-2-1-10(7-12(11)17)20-14(22)8-13(15(20)23)19-5-3-18(9-21)4-6-19/h1-2,7,9,13H,3-6,8H2/t13-/m0/s1.
What are the key properties of 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 323.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 98292764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).