2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid

C16H14FN3O6 — CID 171158327

IUPAC2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
SMILESCC(Nc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C16H14FN3O6/c1-6(16(25)26)18-10-5-8-7(4-9(10)17)14(23)20(15(8)24)11-2-3-12(21)19-13(11)22/h4-6,11,18H,2-3H2,1H3,(H,25,26)(H,19,21,22)
InChIKeyMAMFITNWLARKLE-UHFFFAOYSA-N
MW363.30 g/mol
LogP0.11
Rot. Bonds4

About 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid

2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid (PubChem CID 171158327) has the molecular formula C16H14FN3O6 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
PubChem CID171158327
Molecular FormulaC16H14FN3O6
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
SMILESCC(Nc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C16H14FN3O6/c1-6(16(25)26)18-10-5-8-7(4-9(10)17)14(23)20(15(8)24)11-2-3-12(21)19-13(11)22/h4-6,11,18H,2-3H2,1H3,(H,25,26)(H,19,21,22)
InChIKeyMAMFITNWLARKLE-UHFFFAOYSA-N
XLogP0.11
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
2-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
CID 167513345
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[2-methyl-2-(3-methylbutoxy)propyl]amino]isoindole-1,3-dione
CID 167513364
butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
CID 166545974
3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde
CID 155331711
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
CID 167088586
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171829304

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid (CID 171158327) is 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid is CC(Nc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid?
The InChIKey is MAMFITNWLARKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O6/c1-6(16(25)26)18-10-5-8-7(4-9(10)17)14(23)20(15(8)24)11-2-3-12(21)19-13(11)22/h4-6,11,18H,2-3H2,1H3,(H,25,26)(H,19,21,22).
What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid?
2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid has a molecular weight of 363.30 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid is sourced from PubChem (CID 171158327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).