(2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid

C12H11NO4 — CID 688551

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyURWCIQUEFSJOJG-SECBINFHSA-N
MW233.22 g/mol
LogP1.15
Rot. Bonds3

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

(2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 688551) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID688551
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyURWCIQUEFSJOJG-SECBINFHSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid (CID 688551) is (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid is CC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is URWCIQUEFSJOJG-SECBINFHSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid?
(2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 688551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).