[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H20N2O7 — CID 31459467

IUPAC[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O7/c1-12(19(25)22-16-10-13(28-2)8-9-17(16)29-3)30-18(24)11-23-20(26)14-6-4-5-7-15(14)21(23)27/h4-10,12H,11H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyRLRYOKJFVIPVDY-GFCCVEGCSA-N
MW412.40 g/mol
LogP1.87
Rot. Bonds7

About [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 31459467) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID31459467
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O7/c1-12(19(25)22-16-10-13(28-2)8-9-17(16)29-3)30-18(24)11-23-20(26)14-6-4-5-7-15(14)21(23)27/h4-10,12H,11H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyRLRYOKJFVIPVDY-GFCCVEGCSA-N
XLogP1.87
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951292
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 44637330
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 55497072
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 46789638
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 46793493
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576627
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 31653459
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 31459467) is [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is RLRYOKJFVIPVDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-12(19(25)22-16-10-13(28-2)8-9-17(16)29-3)30-18(24)11-23-20(26)14-6-4-5-7-15(14)21(23)27/h4-10,12H,11H2,1-3H3,(H,22,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 412.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 31459467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).