(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol

C8H13F2NO3 — CID 57329596

IUPAC(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol
SMILESOC[C@]12CC(F)(F)C[C@H](N1)[C@H](O)[C@H]2O
InChIInChI=1S/C8H13F2NO3/c9-8(10)1-4-5(13)6(14)7(2-8,3-12)11-4/h4-6,11-14H,1-3H2/t4-,5-,6+,7-/m0/s1
InChIKeyHJKDDMTWHALTOT-YTLHQDLWSA-N
MW209.19 g/mol
LogP-1.16
Rot. Bonds1

About (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol

(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol (PubChem CID 57329596) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol.

Molecular Properties

Compound Name(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol
PubChem CID57329596
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol
SMILESOC[C@]12CC(F)(F)C[C@H](N1)[C@H](O)[C@H]2O
InChIInChI=1S/C8H13F2NO3/c9-8(10)1-4-5(13)6(14)7(2-8,3-12)11-4/h4-6,11-14H,1-3H2/t4-,5-,6+,7-/m0/s1
InChIKeyHJKDDMTWHALTOT-YTLHQDLWSA-N
XLogP-1.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol?
The IUPAC name of (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol (CID 57329596) is (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol.
What is the SMILES notation for (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol?
The canonical SMILES for (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol is OC[C@]12CC(F)(F)C[C@H](N1)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol?
The InChIKey is HJKDDMTWHALTOT-YTLHQDLWSA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-8(10)1-4-5(13)6(14)7(2-8,3-12)11-4/h4-6,11-14H,1-3H2/t4-,5-,6+,7-/m0/s1.
What are the key properties of (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol?
(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol has a molecular weight of 209.19 g/mol, XLogP of -1.16, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol is sourced from PubChem (CID 57329596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).