methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C22H24INO2 — CID 71456261

IUPACmethyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2Cc1ccccc1
InChIInChI=1S/C22H24INO2/c1-26-22(25)21-19(16-7-9-17(23)10-8-16)13-18-11-12-20(21)24(18)14-15-5-3-2-4-6-15/h2-10,18-21H,11-14H2,1H3/t18?,19-,20?,21+/m1/s1
InChIKeySPTMOFIPJMIUBM-KOQKOIQBSA-N
MW461.34 g/mol
LogP4.60
Rot. Bonds4

About methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71456261) has the molecular formula C22H24INO2 and a molecular weight of 461.34 g/mol. Its IUPAC name is methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71456261
Molecular FormulaC22H24INO2
Molecular Weight461.34 g/mol
Exact Mass461.09
IUPAC Namemethyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2Cc1ccccc1
InChIInChI=1S/C22H24INO2/c1-26-22(25)21-19(16-7-9-17(23)10-8-16)13-18-11-12-20(21)24(18)14-15-5-3-2-4-6-15/h2-10,18-21H,11-14H2,1H3/t18?,19-,20?,21+/m1/s1
InChIKeySPTMOFIPJMIUBM-KOQKOIQBSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate 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 methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71456261) is methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is SPTMOFIPJMIUBM-KOQKOIQBSA-N. The full InChI is InChI=1S/C22H24INO2/c1-26-22(25)21-19(16-7-9-17(23)10-8-16)13-18-11-12-20(21)24(18)14-15-5-3-2-4-6-15/h2-10,18-21H,11-14H2,1H3/t18?,19-,20?,21+/m1/s1.
What are the key properties of methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 461.34 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71456261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).