(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C8H11F2NO3 — CID 155046993

IUPAC(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@H]2C[C@@H](O)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C8H11F2NO3/c9-8(10)3-4-1-5(12)2-6(8)11(4)7(13)14/h4-6,12H,1-3H2,(H,13,14)/t4-,5+,6+/m0/s1
InChIKeyJSSWGGYPWJTSFX-KVQBGUIXSA-N
MW207.18 g/mol
LogP0.90
Rot. Bonds

About (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155046993) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155046993
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@H]2C[C@@H](O)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C8H11F2NO3/c9-8(10)3-4-1-5(12)2-6(8)11(4)7(13)14/h4-6,12H,1-3H2,(H,13,14)/t4-,5+,6+/m0/s1
InChIKeyJSSWGGYPWJTSFX-KVQBGUIXSA-N
XLogP0.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155046993) is (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1[C@H]2C[C@@H](O)C[C@@H]1C(F)(F)C2.
What is the InChIKey of (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is JSSWGGYPWJTSFX-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H11F2NO3/c9-8(10)3-4-1-5(12)2-6(8)11(4)7(13)14/h4-6,12H,1-3H2,(H,13,14)/t4-,5+,6+/m0/s1.
What are the key properties of (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 207.18 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155046993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).