(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane

C16H18IN — CID 101047382

IUPAC(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane
SMILESIC[C@H]1C[C@@H]2CCN1C[C@@H]2C#Cc1ccccc1
InChIInChI=1S/C16H18IN/c17-11-16-10-14-8-9-18(16)12-15(14)7-6-13-4-2-1-3-5-13/h1-5,14-16H,8-12H2/t14-,15-,16+/m0/s1
InChIKeyCBDLZBPBOWFUKK-HRCADAONSA-N
MW351.23 g/mol
LogP3.18
Rot. Bonds1

About (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane

(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane (PubChem CID 101047382) has the molecular formula C16H18IN and a molecular weight of 351.23 g/mol. Its IUPAC name is (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane
PubChem CID101047382
Molecular FormulaC16H18IN
Molecular Weight351.23 g/mol
Exact Mass351.05
IUPAC Name(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane
SMILESIC[C@H]1C[C@@H]2CCN1C[C@@H]2C#Cc1ccccc1
InChIInChI=1S/C16H18IN/c17-11-16-10-14-8-9-18(16)12-15(14)7-6-13-4-2-1-3-5-13/h1-5,14-16H,8-12H2/t14-,15-,16+/m0/s1
InChIKeyCBDLZBPBOWFUKK-HRCADAONSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane (CID 101047382) is (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane is IC[C@H]1C[C@@H]2CCN1C[C@@H]2C#Cc1ccccc1.
What is the InChIKey of (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is CBDLZBPBOWFUKK-HRCADAONSA-N. The full InChI is InChI=1S/C16H18IN/c17-11-16-10-14-8-9-18(16)12-15(14)7-6-13-4-2-1-3-5-13/h1-5,14-16H,8-12H2/t14-,15-,16+/m0/s1.
What are the key properties of (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane?
(2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 351.23 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-(iodomethyl)-5-(2-phenylethynyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 101047382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).