1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione

C14H17N3O2 — CID 117402108

IUPAC1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione
SMILESO=C1CN(c2ccc(C3CCNC3)cc2)C(=O)CN1
InChIInChI=1S/C14H17N3O2/c18-13-9-17(14(19)8-16-13)12-3-1-10(2-4-12)11-5-6-15-7-11/h1-4,11,15H,5-9H2,(H,16,18)
InChIKeyUFMCGKLRVQBYHE-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.23
Rot. Bonds2

About 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione

1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione (PubChem CID 117402108) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione
PubChem CID117402108
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione
SMILESO=C1CN(c2ccc(C3CCNC3)cc2)C(=O)CN1
InChIInChI=1S/C14H17N3O2/c18-13-9-17(14(19)8-16-13)12-3-1-10(2-4-12)11-5-6-15-7-11/h1-4,11,15H,5-9H2,(H,16,18)
InChIKeyUFMCGKLRVQBYHE-UHFFFAOYSA-N
XLogP0.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione?
The IUPAC name of 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione (CID 117402108) is 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione?
The canonical SMILES for 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione is O=C1CN(c2ccc(C3CCNC3)cc2)C(=O)CN1.
What is the InChIKey of 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione?
The InChIKey is UFMCGKLRVQBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-13-9-17(14(19)8-16-13)12-3-1-10(2-4-12)11-5-6-15-7-11/h1-4,11,15H,5-9H2,(H,16,18).
What are the key properties of 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione?
1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione has a molecular weight of 259.31 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-3-ylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 117402108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).