[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate

C13H14INO3 — CID 7717400

IUPAC[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H14INO3/c14-10-4-6-11(7-5-10)15-12(16)8-18-13(17)9-2-1-3-9/h4-7,9H,1-3,8H2,(H,15,16)
InChIKeyBUVPMKHWTWAVFO-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.57
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717400) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717400
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H14INO3/c14-10-4-6-11(7-5-10)15-12(16)8-18-13(17)9-2-1-3-9/h4-7,9H,1-3,8H2,(H,15,16)
InChIKeyBUVPMKHWTWAVFO-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate 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

methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672
[2-(4-ethoxyanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717429
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020396
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019701
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(4-iodoanilino)-2-oxoethyl] 2-methoxyacetate
CID 8018922
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] cyclohexanecarboxylate
CID 9416191
[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate
CID 8626099
[2-(4-iodoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2397418

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 7717400) is [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is BUVPMKHWTWAVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c14-10-4-6-11(7-5-10)15-12(16)8-18-13(17)9-2-1-3-9/h4-7,9H,1-3,8H2,(H,15,16).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 359.16 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 7717400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).