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

C19H20FN3O6 — CID 166545974

IUPACbutyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
SMILESCCCCOC(=O)CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H20FN3O6/c1-2-3-6-29-16(25)9-21-13-8-11-10(7-12(13)20)18(27)23(19(11)28)14-4-5-15(24)22-17(14)26/h7-8,14,21H,2-6,9H2,1H3,(H,22,24,26)
InChIKeyWOPJELMPSLOXGG-UHFFFAOYSA-N
MW405.38 g/mol
LogP0.98
Rot. Bonds7

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

butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate (PubChem CID 166545974) has the molecular formula C19H20FN3O6 and a molecular weight of 405.38 g/mol. Its IUPAC name is butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
PubChem CID166545974
Molecular FormulaC19H20FN3O6
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Namebutyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
SMILESCCCCOC(=O)CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H20FN3O6/c1-2-3-6-29-16(25)9-21-13-8-11-10(7-12(13)20)18(27)23(19(11)28)14-4-5-15(24)22-17(14)26/h7-8,14,21H,2-6,9H2,1H3,(H,22,24,26)
InChIKeyWOPJELMPSLOXGG-UHFFFAOYSA-N
XLogP0.98
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
CID 167088586
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
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-methyl-2-(3-methylbutoxy)propyl]amino]isoindole-1,3-dione
CID 167513364
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
CID 167088474
2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
CID 171158327
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
CID 167513345
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoate
CID 175817976
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]propanamide
CID 175271647

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate?
The IUPAC name of butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate (CID 166545974) is butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate.
What is the SMILES notation for butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate?
The canonical SMILES for butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate is CCCCOC(=O)CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate?
The InChIKey is WOPJELMPSLOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6/c1-2-3-6-29-16(25)9-21-13-8-11-10(7-12(13)20)18(27)23(19(11)28)14-4-5-15(24)22-17(14)26/h7-8,14,21H,2-6,9H2,1H3,(H,22,24,26).
What are the key properties of butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate?
butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate has a molecular weight of 405.38 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate is sourced from PubChem (CID 166545974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).