3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid

C13H13NO5 — CID 107272642

IUPAC3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1N1C(=O)COCC1=O
InChIInChI=1S/C13H13NO5/c15-11-7-19-8-12(16)14(11)10-4-2-1-3-9(10)5-6-13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKeyGQGRTTJUAJFKNU-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.59
Rot. Bonds4

About 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid

3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid (PubChem CID 107272642) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid
PubChem CID107272642
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1N1C(=O)COCC1=O
InChIInChI=1S/C13H13NO5/c15-11-7-19-8-12(16)14(11)10-4-2-1-3-9(10)5-6-13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKeyGQGRTTJUAJFKNU-UHFFFAOYSA-N
XLogP0.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-(ethylaminomethyl)phenyl]morpholine-3,5-dione
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2-[2-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]acetic acid
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4-(2-aminophenyl)morpholine-3,5-dione
CID 61326987
3-[2-(3-ethylazetidin-1-yl)phenyl]propanoic acid
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3-[4-(2-hydroxyphenyl)-5-oxomorpholin-3-yl]propanoic acid
CID 115060501
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
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CID 2063866

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid (CID 107272642) is 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid is O=C(O)CCc1ccccc1N1C(=O)COCC1=O.
What is the InChIKey of 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid?
The InChIKey is GQGRTTJUAJFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-11-7-19-8-12(16)14(11)10-4-2-1-3-9(10)5-6-13(17)18/h1-4H,5-8H2,(H,17,18).
What are the key properties of 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid?
3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 107272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).