tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate

C27H38N2O6 — CID 171481158

IUPACtert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCOc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H38N2O6/c1-27(2,3)35-24(31)14-9-7-5-4-6-8-10-17-34-22-13-11-12-19-20(22)18-29(26(19)33)21-15-16-23(30)28-25(21)32/h11-13,21H,4-10,14-18H2,1-3H3,(H,28,30,32)
InChIKeyDJKIYIGBNFPBMX-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.29
Rot. Bonds12

About tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate

tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate (PubChem CID 171481158) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate.

Molecular Properties

Compound Nametert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
PubChem CID171481158
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Nametert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCOc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H38N2O6/c1-27(2,3)35-24(31)14-9-7-5-4-6-8-10-17-34-22-13-11-12-19-20(22)18-29(26(19)33)21-15-16-23(30)28-25(21)32/h11-13,21H,4-10,14-18H2,1-3H3,(H,28,30,32)
InChIKeyDJKIYIGBNFPBMX-UHFFFAOYSA-N
XLogP4.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate with MolForge

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Related Compounds

tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]propanoate
CID 171481129
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-(4-methylphenyl)pentanamide
CID 166701161
3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175669276
tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid
CID 165101300
tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
CID 139433369
3-[7-[7-(cyclohexylamino)heptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788820
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate?
The IUPAC name of tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate (CID 171481158) is tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate.
What is the SMILES notation for tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate?
The canonical SMILES for tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate is CC(C)(C)OC(=O)CCCCCCCCCOc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate?
The InChIKey is DJKIYIGBNFPBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-27(2,3)35-24(31)14-9-7-5-4-6-8-10-17-34-22-13-11-12-19-20(22)18-29(26(19)33)21-15-16-23(30)28-25(21)32/h11-13,21H,4-10,14-18H2,1-3H3,(H,28,30,32).
What are the key properties of tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate?
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate has a molecular weight of 486.61 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate is sourced from PubChem (CID 171481158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).