3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid

C14H13FN2O4 — CID 77111264

IUPAC3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1C(=O)NC(=O)CN1c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H13FN2O4/c1-8-14(21)16-12(18)7-17(8)11-4-2-9(6-10(11)15)3-5-13(19)20/h2-6,8H,7H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyKKUAEKAQFNHTHE-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.77
Rot. Bonds3

About 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid

3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77111264) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID77111264
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1C(=O)NC(=O)CN1c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H13FN2O4/c1-8-14(21)16-12(18)7-17(8)11-4-2-9(6-10(11)15)3-5-13(19)20/h2-6,8H,7H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyKKUAEKAQFNHTHE-UHFFFAOYSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetyl-2-fluorophenyl)-3-methylpiperazine-2,6-dione
CID 66062919
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
CID 109375835
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76910087
3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66063433
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66061174
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 62491216

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 77111264) is 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid is CC1C(=O)NC(=O)CN1c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is KKUAEKAQFNHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-8-14(21)16-12(18)7-17(8)11-4-2-9(6-10(11)15)3-5-13(19)20/h2-6,8H,7H2,1H3,(H,19,20)(H,16,18,21).
What are the key properties of 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 292.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77111264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).