(1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane

C13H16INO — CID 53326118

IUPAC(1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane
SMILESIc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C13H16INO/c14-9-2-1-3-12(6-9)16-13-7-10-4-5-11(8-13)15-10/h1-3,6,10-11,13,15H,4-5,7-8H2/t10-,11+,13?
InChIKeyLXIOTZOSBNBEKN-QYJAPNMZSA-N
MW329.18 g/mol
LogP2.95
Rot. Bonds2

About (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 53326118) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID53326118
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name(1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane
SMILESIc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C13H16INO/c14-9-2-1-3-12(6-9)16-13-7-10-4-5-11(8-13)15-10/h1-3,6,10-11,13,15H,4-5,7-8H2/t10-,11+,13?
InChIKeyLXIOTZOSBNBEKN-QYJAPNMZSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane 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 (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane (CID 53326118) is (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane is Ic1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1.
What is the InChIKey of (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is LXIOTZOSBNBEKN-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H16INO/c14-9-2-1-3-12(6-9)16-13-7-10-4-5-11(8-13)15-10/h1-3,6,10-11,13,15H,4-5,7-8H2/t10-,11+,13?.
What are the key properties of (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 329.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 53326118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).