2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol

C14H19NO2 — CID 141191797

IUPAC2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESC[C@H](c1ccccc1)N1CC2CC1C(O)C2O
InChIInChI=1S/C14H19NO2/c1-9(10-5-3-2-4-6-10)15-8-11-7-12(15)14(17)13(11)16/h2-6,9,11-14,16-17H,7-8H2,1H3/t9-,11?,12?,13?,14?/m1/s1
InChIKeyXBYLHMYDZNIPHD-WSWXSABCSA-N
MW233.31 g/mol
LogP1.17
Rot. Bonds2

About 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol

2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol (PubChem CID 141191797) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol.

Molecular Properties

Compound Name2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
PubChem CID141191797
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESC[C@H](c1ccccc1)N1CC2CC1C(O)C2O
InChIInChI=1S/C14H19NO2/c1-9(10-5-3-2-4-6-10)15-8-11-7-12(15)14(17)13(11)16/h2-6,9,11-14,16-17H,7-8H2,1H3/t9-,11?,12?,13?,14?/m1/s1
InChIKeyXBYLHMYDZNIPHD-WSWXSABCSA-N
XLogP1.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-4-Benzylamino-5-methyl-cyclopentane-1,2,3-triol
CID 44319508
(1R,2S,3R,4R)-4-(4-methylphenyl)-3-piperidin-1-ylcyclopentane-1,2-diol
CID 71693875
{2-Benzyl-2-azabicyclo[2.2.1]heptan-3-yl}methanol
CID 85264098
2-Benzyl-3-(fluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 118940557
(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 178143352
(2R,3S,4S) 1-[(1S)-1-phenylethyl]-3-hydroxy-2-hydroxymethyl-4-methyl pyrrolidine
CID 101931942
[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 10775148
(1S)-1-(2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl)ethanol
CID 100967230
(1S,4R,6S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-ol
CID 10680303
1-[(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]ethanol
CID 15117317
(1R,4S,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669537
(1R,4S,6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669538

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The IUPAC name of 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol (CID 141191797) is 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol.
What is the SMILES notation for 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The canonical SMILES for 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol is C[C@H](c1ccccc1)N1CC2CC1C(O)C2O.
What is the InChIKey of 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The InChIKey is XBYLHMYDZNIPHD-WSWXSABCSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9(10-5-3-2-4-6-10)15-8-11-7-12(15)14(17)13(11)16/h2-6,9,11-14,16-17H,7-8H2,1H3/t9-,11?,12?,13?,14?/m1/s1.
What are the key properties of 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol has a molecular weight of 233.31 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol is sourced from PubChem (CID 141191797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).