(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one

C14H14FNO3S — CID 134920960

IUPAC(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCN1[C@@H]2C[C@](F)(S(=O)(=O)c3ccccc3)[C@H]1C=CC2=O
InChIInChI=1S/C14H14FNO3S/c1-16-11-9-14(15,13(16)8-7-12(11)17)20(18,19)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/t11-,13-,14+/m1/s1
InChIKeyVDJMXXFDYIWMNB-BNOWGMLFSA-N
MW295.33 g/mol
LogP1.34
Rot. Bonds2

About (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one

(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 134920960) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID134920960
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Name(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCN1[C@@H]2C[C@](F)(S(=O)(=O)c3ccccc3)[C@H]1C=CC2=O
InChIInChI=1S/C14H14FNO3S/c1-16-11-9-14(15,13(16)8-7-12(11)17)20(18,19)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/t11-,13-,14+/m1/s1
InChIKeyVDJMXXFDYIWMNB-BNOWGMLFSA-N
XLogP1.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122490222
1-[1-(4-Fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 123878076
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;palladium
CID 169145052
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;tantalum
CID 169145063
[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145069
2-(benzenesulfonyl)-1-[(2S)-1-iodopyrrolidin-2-yl]ethanone
CID 169145076
[2-[2-(Benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145080
2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone
CID 169145083
[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145097
6-(Benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 5257703
(1R,5R,6R)-6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-one
CID 10039262

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 134920960) is (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one is CN1[C@@H]2C[C@](F)(S(=O)(=O)c3ccccc3)[C@H]1C=CC2=O.
What is the InChIKey of (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is VDJMXXFDYIWMNB-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-16-11-9-14(15,13(16)8-7-12(11)17)20(18,19)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 295.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 134920960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).