(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

C7H10F2N2O2 — CID 146337179

IUPAC(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)[C@@H]2CC[C@@H](C(F)F)N1C2
InChIInChI=1S/C7H10F2N2O2/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)13/h4-6,13H,1-3H2/t4-,5+/m1/s1
InChIKeyDSSPMTVZIIJTKZ-UHNVWZDZSA-N
MW192.16 g/mol
LogP0.91
Rot. Bonds1

About (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146337179) has the molecular formula C7H10F2N2O2 and a molecular weight of 192.16 g/mol. Its IUPAC name is (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146337179
Molecular FormulaC7H10F2N2O2
Molecular Weight192.16 g/mol
Exact Mass192.07
IUPAC Name(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)[C@@H]2CC[C@@H](C(F)F)N1C2
InChIInChI=1S/C7H10F2N2O2/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)13/h4-6,13H,1-3H2/t4-,5+/m1/s1
InChIKeyDSSPMTVZIIJTKZ-UHNVWZDZSA-N
XLogP0.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

ANT3310 sodium
CID 153516440
sodium [(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 158278533
sodium;[(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
sodium;[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160201452
sodium;[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161357724
Pilabactam
CID 146346770
(2S,5R)-6-hydroxy-7-oxo-1,6-diaza-bicyclo[3.2.1]octane-2-carbonitrile
CID 90088586
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337176
[2-(Difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337177
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
[(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146346763
(2-Fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 146346766

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146337179) is (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(O)[C@@H]2CC[C@@H](C(F)F)N1C2.
What is the InChIKey of (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is DSSPMTVZIIJTKZ-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10F2N2O2/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)13/h4-6,13H,1-3H2/t4-,5+/m1/s1.
What are the key properties of (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 192.16 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146337179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).