2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate

C22H25NO4 — CID 4042617

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25NO4/c24-19(13-22-10-14-7-15(11-22)9-16(8-14)12-22)27-6-5-23-20(25)17-3-1-2-4-18(17)21(23)26/h1-4,14-16H,5-13H2
InChIKeyVTWODCGTDZGPEU-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.43
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate (PubChem CID 4042617) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
PubChem CID4042617
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25NO4/c24-19(13-22-10-14-7-15(11-22)9-16(8-14)12-22)27-6-5-23-20(25)17-3-1-2-4-18(17)21(23)26/h1-4,14-16H,5-13H2
InChIKeyVTWODCGTDZGPEU-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755481
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556654
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
CID 98052185
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966675
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671606
2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
CID 98613652
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate (CID 4042617) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate is O=C(CC12CC3CC(CC(C3)C1)C2)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate?
The InChIKey is VTWODCGTDZGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-19(13-22-10-14-7-15(11-22)9-16(8-14)12-22)27-6-5-23-20(25)17-3-1-2-4-18(17)21(23)26/h1-4,14-16H,5-13H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate has a molecular weight of 367.45 g/mol, XLogP of 3.43, 5 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 2-(1-adamantyl)acetate is sourced from PubChem (CID 4042617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).