methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate

C9H12FNO3 — CID 139095288

IUPACmethyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(F)(CN1C(C)=O)C2
InChIInChI=1S/C9H12FNO3/c1-6(12)11-5-8(10)3-9(11,4-8)7(13)14-2/h3-5H2,1-2H3
InChIKeyLXKJEXCBQKIWGC-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.26
Rot. Bonds1

About methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate

methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 139095288) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate
PubChem CID139095288
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(F)(CN1C(C)=O)C2
InChIInChI=1S/C9H12FNO3/c1-6(12)11-5-8(10)3-9(11,4-8)7(13)14-2/h3-5H2,1-2H3
InChIKeyLXKJEXCBQKIWGC-UHFFFAOYSA-N
XLogP0.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate (CID 139095288) is methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CC(F)(CN1C(C)=O)C2.
What is the InChIKey of methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is LXKJEXCBQKIWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-6(12)11-5-8(10)3-9(11,4-8)7(13)14-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate?
methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 201.20 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 139095288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).