2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid

C16H16N2O6 — CID 175590151

IUPAC2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
SMILESCC(Oc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C16H16N2O6/c1-8(16(22)23)24-12-4-2-3-9-10(12)7-18(15(9)21)11-5-6-13(19)17-14(11)20/h2-4,8,11H,5-7H2,1H3,(H,22,23)(H,17,19,20)/t8?,11-/m0/s1
InChIKeyMZDPCVJLLQZHGT-LYNSQETBSA-N
MW332.31 g/mol
LogP0.30
Rot. Bonds4

About 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid

2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid (PubChem CID 175590151) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
PubChem CID175590151
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
SMILESCC(Oc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C16H16N2O6/c1-8(16(22)23)24-12-4-2-3-9-10(12)7-18(15(9)21)11-5-6-13(19)17-14(11)20/h2-4,8,11H,5-7H2,1H3,(H,22,23)(H,17,19,20)/t8?,11-/m0/s1
InChIKeyMZDPCVJLLQZHGT-LYNSQETBSA-N
XLogP0.30
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid with MolForge

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Related Compounds

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175669276
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418922
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 123392251
3-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335453

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid (CID 175590151) is 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid is CC(Oc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid?
The InChIKey is MZDPCVJLLQZHGT-LYNSQETBSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-8(16(22)23)24-12-4-2-3-9-10(12)7-18(15(9)21)11-5-6-13(19)17-14(11)20/h2-4,8,11H,5-7H2,1H3,(H,22,23)(H,17,19,20)/t8?,11-/m0/s1.
What are the key properties of 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid?
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid has a molecular weight of 332.31 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid is sourced from PubChem (CID 175590151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).