4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid

C14H15FN2O4 — CID 82346606

IUPAC4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)CN(c2cccc(F)c2)CC1=O
InChIInChI=1S/C14H15FN2O4/c15-10-3-1-4-11(7-10)16-8-12(18)17(13(19)9-16)6-2-5-14(20)21/h1,3-4,7H,2,5-6,8-9H2,(H,20,21)
InChIKeyMYKLWIHPPIBIOM-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.87
Rot. Bonds5

About 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid

4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid (PubChem CID 82346606) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid
PubChem CID82346606
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)CN(c2cccc(F)c2)CC1=O
InChIInChI=1S/C14H15FN2O4/c15-10-3-1-4-11(7-10)16-8-12(18)17(13(19)9-16)6-2-5-14(20)21/h1,3-4,7H,2,5-6,8-9H2,(H,20,21)
InChIKeyMYKLWIHPPIBIOM-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid
CID 82346522
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pentanoic acid
CID 129398261
2-[1-(3-fluorophenyl)-4,4-dimethylpiperidin-3-yl]acetic acid
CID 117025549
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
4-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)butanoic acid
CID 117031007
4-[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butanoic acid
CID 124608405
4-amino-1-(3-fluorophenyl)piperidine-4-carboxylic acid
CID 117011798
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 43822500
3-(3-fluorophenyl)-1-phenylimidazolidine-2,4-dione
CID 61030217

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid (CID 82346606) is 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)CN(c2cccc(F)c2)CC1=O.
What is the InChIKey of 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid?
The InChIKey is MYKLWIHPPIBIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c15-10-3-1-4-11(7-10)16-8-12(18)17(13(19)9-16)6-2-5-14(20)21/h1,3-4,7H,2,5-6,8-9H2,(H,20,21).
What are the key properties of 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid?
4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid has a molecular weight of 294.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 82346606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).