2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate

C21H19NO4 — CID 27097065

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C21H19NO4/c23-18-16-9-4-5-10-17(16)19(24)22(18)13-14-26-20(25)21(11-6-12-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyKECLYROZAWYDOA-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.95
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate (PubChem CID 27097065) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate
PubChem CID27097065
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C21H19NO4/c23-18-16-9-4-5-10-17(16)19(24)22(18)13-14-26-20(25)21(11-6-12-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyKECLYROZAWYDOA-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.95
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 1-phenylcyclobutane-1-carboxylate 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

butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
2-(diethylamino)ethyl 1-phenylcyclobutane-1-carboxylate
CID 23295003
2-pyrrolidin-1-ylethyl 4-phenylpiperidine-4-carboxylate
CID 20511851
2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671606
2-[2-[2-[(1-phenylcyclohexyl)amino]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
CID 142770356
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
CID 46670644
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
2-[2-(dimethylamino)ethyl-methylamino]ethyl 1-phenylcyclopentane-1-carboxylate
CID 25066162

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate (CID 27097065) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate is O=C1c2ccccc2C(=O)N1CCOC(=O)C1(c2ccccc2)CCC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate?
The InChIKey is KECLYROZAWYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-18-16-9-4-5-10-17(16)19(24)22(18)13-14-26-20(25)21(11-6-12-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylcyclobutane-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.95, 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 1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 27097065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).