2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid

C20H20FN3O6 — CID 171158226

IUPAC2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C20H20FN3O6/c21-13-8-11-12(9-15(13)23-5-3-10(4-6-23)7-17(26)27)20(30)24(19(11)29)14-1-2-16(25)22-18(14)28/h8-10,14H,1-7H2,(H,26,27)(H,22,25,28)
InChIKeyXJABZMDFYPJTTF-UHFFFAOYSA-N
MW417.39 g/mol
LogP0.92
Rot. Bonds4

About 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid

2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid (PubChem CID 171158226) has the molecular formula C20H20FN3O6 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
PubChem CID171158226
Molecular FormulaC20H20FN3O6
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C20H20FN3O6/c21-13-8-11-12(9-15(13)23-5-3-10(4-6-23)7-17(26)27)20(30)24(19(11)29)14-1-2-16(25)22-18(14)28/h8-10,14H,1-7H2,(H,26,27)(H,22,25,28)
InChIKeyXJABZMDFYPJTTF-UHFFFAOYSA-N
XLogP0.92
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]acetic acid
CID 171158239
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetamide
CID 175947990
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxyacetaldehyde
CID 171481270
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2-oxo-7-azaspiro[3.5]nonan-7-yl)isoindole-1,3-dione
CID 169258057
N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide
CID 171158263
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155218611
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]isoindole-1,3-dione
CID 171158257
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid (CID 171158226) is 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid?
The InChIKey is XJABZMDFYPJTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O6/c21-13-8-11-12(9-15(13)23-5-3-10(4-6-23)7-17(26)27)20(30)24(19(11)29)14-1-2-16(25)22-18(14)28/h8-10,14H,1-7H2,(H,26,27)(H,22,25,28).
What are the key properties of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid?
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid has a molecular weight of 417.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171158226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).