2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

C16H20ClNO2 — CID 12758305

IUPAC2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C(CCC1C(=O)C2CCN1CC2)c1ccccc1
InChIInChI=1S/C16H19NO2.ClH/c18-15(12-4-2-1-3-5-12)7-6-14-16(19)13-8-10-17(14)11-9-13;/h1-5,13-14H,6-11H2;1H
InChIKeyUTDCBQHCRLJJFI-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.73
Rot. Bonds4

About 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (PubChem CID 12758305) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.

Molecular Properties

Compound Name2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
PubChem CID12758305
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C(CCC1C(=O)C2CCN1CC2)c1ccccc1
InChIInChI=1S/C16H19NO2.ClH/c18-15(12-4-2-1-3-5-12)7-6-14-16(19)13-8-10-17(14)11-9-13;/h1-5,13-14H,6-11H2;1H
InChIKeyUTDCBQHCRLJJFI-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The IUPAC name of 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (CID 12758305) is 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.
What is the SMILES notation for 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The canonical SMILES for 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is Cl.O=C(CCC1C(=O)C2CCN1CC2)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The InChIKey is UTDCBQHCRLJJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.ClH/c18-15(12-4-2-1-3-5-12)7-6-14-16(19)13-8-10-17(14)11-9-13;/h1-5,13-14H,6-11H2;1H.
What are the key properties of 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride has a molecular weight of 293.79 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is sourced from PubChem (CID 12758305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).