methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate

C13H13NO5 — CID 11173073

IUPACmethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
SMILESCOC(=O)[C@@H]([C@@H](C)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-7(15)10(13(18)19-2)14-11(16)8-5-3-4-6-9(8)12(14)17/h3-7,10,15H,1-2H3/t7-,10-/m1/s1
InChIKeyXQMNCJKSXOXYGO-GMSGAONNSA-N
MW263.25 g/mol
LogP0.20
Rot. Bonds3

About methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate

methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate (PubChem CID 11173073) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
PubChem CID11173073
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
SMILESCOC(=O)[C@@H]([C@@H](C)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-7(15)10(13(18)19-2)14-11(16)8-5-3-4-6-9(8)12(14)17/h3-7,10,15H,1-2H3/t7-,10-/m1/s1
InChIKeyXQMNCJKSXOXYGO-GMSGAONNSA-N
XLogP0.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate (CID 11173073) is methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate is COC(=O)[C@@H]([C@@H](C)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
The InChIKey is XQMNCJKSXOXYGO-GMSGAONNSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(15)10(13(18)19-2)14-11(16)8-5-3-4-6-9(8)12(14)17/h3-7,10,15H,1-2H3/t7-,10-/m1/s1.
What are the key properties of methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate has a molecular weight of 263.25 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 11173073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).