(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid

C13H13NO5 — CID 102042590

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
SMILESCOCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyMVJSMCRXZUTZSG-SNVBAGLBSA-N
MW263.25 g/mol
LogP0.77
Rot. Bonds5

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid (PubChem CID 102042590) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
PubChem CID102042590
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
SMILESCOCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyMVJSMCRXZUTZSG-SNVBAGLBSA-N
XLogP0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.77
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

4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
CID 62478809
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453
2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
CID 62478449
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
6-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-5-oxoheptanoic acid;methane
CID 158816585
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid (CID 102042590) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid is COCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid?
The InChIKey is MVJSMCRXZUTZSG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid is sourced from PubChem (CID 102042590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).