(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one

C13H15NO2 — CID 155164341

IUPAC(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](CC2O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO2/c15-12-7-10-6-11(12)13(16)14(10)8-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12?/m0/s1
InChIKeyZVUCUYLKJSPNQK-WIKAKEFZSA-N
MW217.27 g/mol
LogP1.17
Rot. Bonds2

About (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 155164341) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID155164341
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](CC2O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO2/c15-12-7-10-6-11(12)13(16)14(10)8-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12?/m0/s1
InChIKeyZVUCUYLKJSPNQK-WIKAKEFZSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one (CID 155164341) is (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one is O=C1[C@@H]2C[C@@H](CC2O)N1Cc1ccccc1.
What is the InChIKey of (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZVUCUYLKJSPNQK-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-7-10-6-11(12)13(16)14(10)8-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12?/m0/s1.
What are the key properties of (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 155164341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).