2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate

C16H19NO4 — CID 52887662

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-16(2,3)10-13(18)21-9-8-17-14(19)11-6-4-5-7-12(11)15(17)20/h4-7H,8-10H2,1-3H3
InChIKeyVQNFWHJAPDIWOM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate (PubChem CID 52887662) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
PubChem CID52887662
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-16(2,3)10-13(18)21-9-8-17-14(19)11-6-4-5-7-12(11)15(17)20/h4-7H,8-10H2,1-3H3
InChIKeyVQNFWHJAPDIWOM-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 7808070
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate (CID 52887662) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate?
The InChIKey is VQNFWHJAPDIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)10-13(18)21-9-8-17-14(19)11-6-4-5-7-12(11)15(17)20/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 52887662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).