1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone

C9H12FNO2 — CID 142110400

IUPAC1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C(F)[C@H]2CN1C(C)=O
InChIInChI=1S/C9H12FNO2/c1-4(12)9-7-6(8(7)10)3-11(9)5(2)13/h6-9H,3H2,1-2H3/t6-,7+,8?,9+/m0/s1
InChIKeySFLOXBJWEKREIX-QRDCSKFFSA-N
MW185.20 g/mol
LogP0.39
Rot. Bonds1

About 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone

1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 142110400) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID142110400
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C(F)[C@H]2CN1C(C)=O
InChIInChI=1S/C9H12FNO2/c1-4(12)9-7-6(8(7)10)3-11(9)5(2)13/h6-9H,3H2,1-2H3/t6-,7+,8?,9+/m0/s1
InChIKeySFLOXBJWEKREIX-QRDCSKFFSA-N
XLogP0.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 142110400) is 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is CC(=O)[C@@H]1[C@H]2C(F)[C@H]2CN1C(C)=O.
What is the InChIKey of 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is SFLOXBJWEKREIX-QRDCSKFFSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-4(12)9-7-6(8(7)10)3-11(9)5(2)13/h6-9H,3H2,1-2H3/t6-,7+,8?,9+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 185.20 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-3-acetyl-6-fluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 142110400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).