tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate

C20H22N2O7 — CID 175590133

IUPACtert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate
SMILESCC(Oc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H22N2O7/c1-10(19(27)29-20(2,3)4)28-13-7-5-6-11-15(13)18(26)22(17(11)25)12-8-9-14(23)21-16(12)24/h5-7,10,12H,8-9H2,1-4H3,(H,21,23,24)
InChIKeyJEXBJRUPSJNKKK-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.20
Rot. Bonds4

About tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate

tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate (PubChem CID 175590133) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate
PubChem CID175590133
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate
SMILESCC(Oc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H22N2O7/c1-10(19(27)29-20(2,3)4)28-13-7-5-6-11-15(13)18(26)22(17(11)25)12-8-9-14(23)21-16(12)24/h5-7,10,12H,8-9H2,1-4H3,(H,21,23,24)
InChIKeyJEXBJRUPSJNKKK-UHFFFAOYSA-N
XLogP1.20
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
CID 157241520
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid
CID 172633469
tert-butyl N-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]carbamate
CID 138611967
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
N-tert-butyl-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 134384711
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidine-1-carboxylate
CID 170701502
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 156735915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate?
The IUPAC name of tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate (CID 175590133) is tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate.
What is the SMILES notation for tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate?
The canonical SMILES for tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate is CC(Oc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate?
The InChIKey is JEXBJRUPSJNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-10(19(27)29-20(2,3)4)28-13-7-5-6-11-15(13)18(26)22(17(11)25)12-8-9-14(23)21-16(12)24/h5-7,10,12H,8-9H2,1-4H3,(H,21,23,24).
What are the key properties of tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate?
tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate has a molecular weight of 402.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate is sourced from PubChem (CID 175590133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).