methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

C20H21NO5 — CID 112500503

IUPACmethyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@@H](CN1Cc2ccccc2C1=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(20(23)26-3)12-21-11-14-6-4-5-7-15(14)19(21)22/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyXUDYTJVYZTVYGI-INIZCTEOSA-N
MW355.39 g/mol
LogP2.62
Rot. Bonds6

About methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 112500503) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID112500503
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@@H](CN1Cc2ccccc2C1=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(20(23)26-3)12-21-11-14-6-4-5-7-15(14)19(21)22/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyXUDYTJVYZTVYGI-INIZCTEOSA-N
XLogP2.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile
CID 19690194
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
CID 89063997
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10457485

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (CID 112500503) is methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)[C@@H](CN1Cc2ccccc2C1=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is XUDYTJVYZTVYGI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(20(23)26-3)12-21-11-14-6-4-5-7-15(14)19(21)22/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 355.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 112500503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).