2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid

C19H22N2O7 — CID 138696454

IUPAC2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid
SMILESCC(C)(C)C1(OCC(=O)O)C=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21
InChIInChI=1S/C19H22N2O7/c1-18(2,3)19(28-9-13(23)24)8-4-5-10-14(19)17(27)21(16(10)26)11-6-7-12(22)20-15(11)25/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,23,24)(H,20,22,25)
InChIKeyILVCOYJGLVJWGF-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.16
Rot. Bonds4

About 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid

2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid (PubChem CID 138696454) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid
PubChem CID138696454
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid
SMILESCC(C)(C)C1(OCC(=O)O)C=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21
InChIInChI=1S/C19H22N2O7/c1-18(2,3)19(28-9-13(23)24)8-4-5-10-14(19)17(27)21(16(10)26)11-6-7-12(22)20-15(11)25/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,23,24)(H,20,22,25)
InChIKeyILVCOYJGLVJWGF-UHFFFAOYSA-N
XLogP0.16
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.16
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

tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 167705202
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566931
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
(3S)-3-(2,5,8a-trimethyl-4-oxo-4aH-quinazolin-3-yl)piperidine-2,6-dione
CID 129170692
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonylethoxy]ethoxy]acetic acid
CID 153351889
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
2-(2,6-dioxopiperidin-3-yl)-5-(6-oxoheptoxy)isoindole-1,3-dione
CID 134489038
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]isoindole-1,3-dione
CID 158398992
2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]oxyacetic acid
CID 171800237

Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid (CID 138696454) is 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid is CC(C)(C)C1(OCC(=O)O)C=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21.
What is the InChIKey of 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid?
The InChIKey is ILVCOYJGLVJWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-18(2,3)19(28-9-13(23)24)8-4-5-10-14(19)17(27)21(16(10)26)11-6-7-12(22)20-15(11)25/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,23,24)(H,20,22,25).
What are the key properties of 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid?
2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid has a molecular weight of 390.39 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid is sourced from PubChem (CID 138696454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).