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

C6H9FN2O — CID 146362106

IUPAC(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N[C@@H]2CC[C@H](F)N1C2
InChIInChI=1S/C6H9FN2O/c7-5-2-1-4-3-9(5)6(10)8-4/h4-5H,1-3H2,(H,8,10)/t4-,5-/m1/s1
InChIKeyASILRNTUVAFEKP-RFZPGFLSSA-N
MW144.15 g/mol
LogP0.47
Rot. Bonds

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

(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362106) has the molecular formula C6H9FN2O and a molecular weight of 144.15 g/mol. Its IUPAC name is (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362106
Molecular FormulaC6H9FN2O
Molecular Weight144.15 g/mol
Exact Mass144.07
IUPAC Name(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N[C@@H]2CC[C@H](F)N1C2
InChIInChI=1S/C6H9FN2O/c7-5-2-1-4-3-9(5)6(10)8-4/h4-5H,1-3H2,(H,8,10)/t4-,5-/m1/s1
InChIKeyASILRNTUVAFEKP-RFZPGFLSSA-N
XLogP0.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(fluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362136
(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362261
(2R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134172897
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 145324239
N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 145375426
(5R)-1,4-diazabicyclo[3.2.1]octan-3-one
CID 155893434
6-methyl-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 142494546
1-cyclopentyl-2-oxoimidazolidine-4-carboxylic acid
CID 83699474
(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 68996228
4-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]piperidine-1-carboxylic acid
CID 175969544
(6S)-6-fluoro-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 167250307

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362106) is (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N[C@@H]2CC[C@H](F)N1C2.
What is the InChIKey of (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ASILRNTUVAFEKP-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H9FN2O/c7-5-2-1-4-3-9(5)6(10)8-4/h4-5H,1-3H2,(H,8,10)/t4-,5-/m1/s1.
What are the key properties of (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 144.15 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).