methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate

C23H23NO6 — CID 8000624

IUPACmethyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14(2)12-19(24-20(25)17-6-4-5-7-18(17)21(24)26)23(28)30-13-15-8-10-16(11-9-15)22(27)29-3/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyQHFQGQSNKXTIPN-LJQANCHMSA-N
MW409.44 g/mol
LogP3.23
Rot. Bonds7

About methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate

methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate (PubChem CID 8000624) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
PubChem CID8000624
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namemethyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H23NO6/c1-14(2)12-19(24-20(25)17-6-4-5-7-18(17)21(24)26)23(28)30-13-15-8-10-16(11-9-15)22(27)29-3/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyQHFQGQSNKXTIPN-LJQANCHMSA-N
XLogP3.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate with MolForge

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Related Compounds

(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408557
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
CID 101435468
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate (CID 8000624) is methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate?
The InChIKey is QHFQGQSNKXTIPN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(2)12-19(24-20(25)17-6-4-5-7-18(17)21(24)26)23(28)30-13-15-8-10-16(11-9-15)22(27)29-3/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate?
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate is sourced from PubChem (CID 8000624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).