tert-butyl 2-iodoacetate

C6H11IO2 — CID 11021060

IUPACtert-butyl 2-iodoacetate
SMILESCC(C)(C)OC(=O)CI
InChIInChI=1S/C6H11IO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
InChIKeyQYPDJIDQEZDFLS-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 2-iodoacetate

tert-butyl 2-iodoacetate (PubChem CID 11021060) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is tert-butyl 2-iodoacetate.

Molecular Properties

Compound Nametert-butyl 2-iodoacetate
PubChem CID11021060
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Nametert-butyl 2-iodoacetate
SMILESCC(C)(C)OC(=O)CI
InChIInChI=1S/C6H11IO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
InChIKeyQYPDJIDQEZDFLS-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-iodoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-iodoacetate?
The IUPAC name of tert-butyl 2-iodoacetate (CID 11021060) is tert-butyl 2-iodoacetate.
What is the SMILES notation for tert-butyl 2-iodoacetate?
The canonical SMILES for tert-butyl 2-iodoacetate is CC(C)(C)OC(=O)CI.
What is the InChIKey of tert-butyl 2-iodoacetate?
The InChIKey is QYPDJIDQEZDFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3.
What are the key properties of tert-butyl 2-iodoacetate?
tert-butyl 2-iodoacetate has a molecular weight of 242.06 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-iodoacetate is sourced from PubChem (CID 11021060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).