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

C8H9F2NO3 — CID 155047192

IUPAC(1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C1C[C@H]2CC(F)(F)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C8H9F2NO3/c9-8(10)3-4-1-5(12)2-6(8)11(4)7(13)14/h4,6H,1-3H2,(H,13,14)/t4-,6+/m0/s1
InChIKeyPBTUVRPMNCKJHG-UJURSFKZSA-N
MW205.16 g/mol
LogP1.11
Rot. Bonds

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

(1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155047192) has the molecular formula C8H9F2NO3 and a molecular weight of 205.16 g/mol. Its IUPAC name is (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155047192
Molecular FormulaC8H9F2NO3
Molecular Weight205.16 g/mol
Exact Mass205.06
IUPAC Name(1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C1C[C@H]2CC(F)(F)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C8H9F2NO3/c9-8(10)3-4-1-5(12)2-6(8)11(4)7(13)14/h4,6H,1-3H2,(H,13,14)/t4-,6+/m0/s1
InChIKeyPBTUVRPMNCKJHG-UJURSFKZSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155047192) is (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C1C[C@H]2CC(F)(F)[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is PBTUVRPMNCKJHG-UJURSFKZSA-N. The full InChI is InChI=1S/C8H9F2NO3/c9-8(10)3-4-1-5(12)2-6(8)11(4)7(13)14/h4,6H,1-3H2,(H,13,14)/t4-,6+/m0/s1.
What are the key properties of (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 205.16 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155047192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).