(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol

C13H17NO2 — CID 98010122

IUPAC(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
SMILESO[C@@H]1[C@@H]2CO[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H17NO2/c15-13-11-7-14(8-12(13)16-9-11)6-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13+/m0/s1
InChIKeyHHFKKCKZYRMJCE-RWMBFGLXSA-N
MW219.28 g/mol
LogP0.88
Rot. Bonds2

About (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol

(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 98010122) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID98010122
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
SMILESO[C@@H]1[C@@H]2CO[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H17NO2/c15-13-11-7-14(8-12(13)16-9-11)6-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13+/m0/s1
InChIKeyHHFKKCKZYRMJCE-RWMBFGLXSA-N
XLogP0.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol with MolForge

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Related Compounds

1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-ol
CID 58414535
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol (CID 98010122) is (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol is O[C@@H]1[C@@H]2CO[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is HHFKKCKZYRMJCE-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13-11-7-14(8-12(13)16-9-11)6-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13+/m0/s1.
What are the key properties of (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 219.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 98010122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).