benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate

C20H19NO5 — CID 10689394

IUPACbenzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate
SMILESCC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO5/c1-13(2)17(20(24)25-12-14-8-4-3-5-9-14)26-21-18(22)15-10-6-7-11-16(15)19(21)23/h3-11,13,17H,12H2,1-2H3/t17-/m1/s1
InChIKeyKQRBNCGWUVWTBI-QGZVFWFLSA-N
MW353.37 g/mol
LogP2.98
Rot. Bonds6

About benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate

benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate (PubChem CID 10689394) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate
PubChem CID10689394
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namebenzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate
SMILESCC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO5/c1-13(2)17(20(24)25-12-14-8-4-3-5-9-14)26-21-18(22)15-10-6-7-11-16(15)19(21)23/h3-11,13,17H,12H2,1-2H3/t17-/m1/s1
InChIKeyKQRBNCGWUVWTBI-QGZVFWFLSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate (CID 10689394) is benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate is CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate?
The InChIKey is KQRBNCGWUVWTBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13(2)17(20(24)25-12-14-8-4-3-5-9-14)26-21-18(22)15-10-6-7-11-16(15)19(21)23/h3-11,13,17H,12H2,1-2H3/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate?
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate has a molecular weight of 353.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate is sourced from PubChem (CID 10689394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).