methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H26INO2 — CID 10600622

IUPACmethyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1C
InChIInChI=1S/C23H26INO2/c1-15-5-3-4-6-17(15)14-25-19-11-12-21(25)22(23(26)27-2)20(13-19)16-7-9-18(24)10-8-16/h3-10,19-22H,11-14H2,1-2H3/t19-,20+,21+,22-/m0/s1
InChIKeyOZEKSHNBMDIPKA-CBPXPLCBSA-N
MW475.37 g/mol
LogP4.91
Rot. Bonds4

About methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10600622) has the molecular formula C23H26INO2 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10600622
Molecular FormulaC23H26INO2
Molecular Weight475.37 g/mol
Exact Mass475.10
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1C
InChIInChI=1S/C23H26INO2/c1-15-5-3-4-6-17(15)14-25-19-11-12-21(25)22(23(26)27-2)20(13-19)16-7-9-18(24)10-8-16/h3-10,19-22H,11-14H2,1-2H3/t19-,20+,21+,22-/m0/s1
InChIKeyOZEKSHNBMDIPKA-CBPXPLCBSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10600622) is methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1C.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is OZEKSHNBMDIPKA-CBPXPLCBSA-N. The full InChI is InChI=1S/C23H26INO2/c1-15-5-3-4-6-17(15)14-25-19-11-12-21(25)22(23(26)27-2)20(13-19)16-7-9-18(24)10-8-16/h3-10,19-22H,11-14H2,1-2H3/t19-,20+,21+,22-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 475.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10600622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).