(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol

C14H19NO — CID 11042184

IUPAC(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t13-,14+/m1/s1
InChIKeyCOLQHXANZSDSJL-KGLIPLIRSA-N
MW217.31 g/mol
LogP1.68
Rot. Bonds2

About (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol

(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 11042184) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID11042184
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t13-,14+/m1/s1
InChIKeyCOLQHXANZSDSJL-KGLIPLIRSA-N
XLogP1.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 99643394
2-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539258
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539080
N-(2-aminoethyl)-4-[(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzamide
CID 84613373
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539076
(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 155569480
9-benzyl-1-azabicyclo[3.3.1]nonan-2-ol
CID 23448444
2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110538331
2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110535509
2-[(4-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115037982
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
CID 5327284

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol (CID 11042184) is (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol is O[C@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is COLQHXANZSDSJL-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H19NO/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol?
(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 217.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 11042184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).