(1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one

C14H17NO2 — CID 7127119

IUPAC(1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one
SMILESO=C1[C@H]2CC[C@H]([C@H](O)C2)N1Cc1ccccc1
InChIInChI=1S/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13+/m0/s1
InChIKeySZZBRBACJAEQMR-YNEHKIRRSA-N
MW231.29 g/mol
LogP1.56
Rot. Bonds2

About (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one

(1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 7127119) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one
PubChem CID7127119
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one
SMILESO=C1[C@H]2CC[C@H]([C@H](O)C2)N1Cc1ccccc1
InChIInChI=1S/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13+/m0/s1
InChIKeySZZBRBACJAEQMR-YNEHKIRRSA-N
XLogP1.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one (CID 7127119) is (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one is O=C1[C@H]2CC[C@H]([C@H](O)C2)N1Cc1ccccc1.
What is the InChIKey of (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one?
The InChIKey is SZZBRBACJAEQMR-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13+/m0/s1.
What are the key properties of (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one?
(1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 231.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 7127119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).