[(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate

C14H16FNO2 — CID 44519578

IUPAC[(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2F
InChIInChI=1S/C14H16FNO2/c1-9(17)18-14-11-8-16(13(14)12(11)15)7-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyGWMMMWICZGULHS-IGQOVBAYSA-N
MW249.28 g/mol
LogP1.77
Rot. Bonds3

About [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate

[(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate (PubChem CID 44519578) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate
PubChem CID44519578
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name[(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2F
InChIInChI=1S/C14H16FNO2/c1-9(17)18-14-11-8-16(13(14)12(11)15)7-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyGWMMMWICZGULHS-IGQOVBAYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate?
The IUPAC name of [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate (CID 44519578) is [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate.
What is the SMILES notation for [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate?
The canonical SMILES for [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate is CC(=O)O[C@@H]1[C@H]2CN(Cc3ccccc3)[C@@H]1[C@H]2F.
What is the InChIKey of [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate?
The InChIKey is GWMMMWICZGULHS-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9(17)18-14-11-8-16(13(14)12(11)15)7-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate?
[(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate has a molecular weight of 249.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6S)-2-benzyl-6-fluoro-2-azabicyclo[2.1.1]hexan-5-yl] acetate is sourced from PubChem (CID 44519578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).