methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate

C18H15NO5 — CID 90089997

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(CO)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO5/c1-24-17(23)18(11-20,12-7-3-2-4-8-12)19-15(21)13-9-5-6-10-14(13)16(19)22/h2-10,20H,11H2,1H3
InChIKeyZOIDTMLMAQERDP-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.34
Rot. Bonds4

About methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate

methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate (PubChem CID 90089997) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate
PubChem CID90089997
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate
SMILESCOC(=O)C(CO)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO5/c1-24-17(23)18(11-20,12-7-3-2-4-8-12)19-15(21)13-9-5-6-10-14(13)16(19)22/h2-10,20H,11H2,1H3
InChIKeyZOIDTMLMAQERDP-UHFFFAOYSA-N
XLogP1.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate
CID 138110757
2-(1-hydroxy-2-phenylpropan-2-yl)isoindole-1,3-dione
CID 105059304
2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 57007568
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
methyl 2-amino-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoate
CID 64837609
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate (CID 90089997) is methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate is COC(=O)C(CO)(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate?
The InChIKey is ZOIDTMLMAQERDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-24-17(23)18(11-20,12-7-3-2-4-8-12)19-15(21)13-9-5-6-10-14(13)16(19)22/h2-10,20H,11H2,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate has a molecular weight of 325.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 90089997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).