3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane

C11H20IN — CID 130338774

IUPAC3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane
SMILESCC(C)(C)N1CC2(C)CCC2(I)C1
InChIInChI=1S/C11H20IN/c1-9(2,3)13-7-10(4)5-6-11(10,12)8-13/h5-8H2,1-4H3
InChIKeyJUZIWYRLRZGOCA-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.07
Rot. Bonds

About 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane

3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane (PubChem CID 130338774) has the molecular formula C11H20IN and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane
PubChem CID130338774
Molecular FormulaC11H20IN
Molecular Weight293.19 g/mol
Exact Mass293.06
IUPAC Name3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane
SMILESCC(C)(C)N1CC2(C)CCC2(I)C1
InChIInChI=1S/C11H20IN/c1-9(2,3)13-7-10(4)5-6-11(10,12)8-13/h5-8H2,1-4H3
InChIKeyJUZIWYRLRZGOCA-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane 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 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane (CID 130338774) is 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane is CC(C)(C)N1CC2(C)CCC2(I)C1.
What is the InChIKey of 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane?
The InChIKey is JUZIWYRLRZGOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20IN/c1-9(2,3)13-7-10(4)5-6-11(10,12)8-13/h5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane?
3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane has a molecular weight of 293.19 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-iodo-5-methyl-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 130338774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).