tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H22FNO3 — CID 166815390

IUPACtert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H]2CC[C@H]1[C@@H](F)C2
InChIInChI=1S/C13H22FNO3/c1-13(2,3)18-12(17)15-10-5-4-8(6-9(10)14)11(15)7-16/h8-11,16H,4-7H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyQSTVUUCQJVGSAD-XWLWVQCSSA-N
MW259.32 g/mol
LogP2.10
Rot. Bonds1

About tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 166815390) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID166815390
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nametert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H]2CC[C@H]1[C@@H](F)C2
InChIInChI=1S/C13H22FNO3/c1-13(2,3)18-12(17)15-10-5-4-8(6-9(10)14)11(15)7-16/h8-11,16H,4-7H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyQSTVUUCQJVGSAD-XWLWVQCSSA-N
XLogP2.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 166815390) is tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)[C@H]2CC[C@H]1[C@@H](F)C2.
What is the InChIKey of tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QSTVUUCQJVGSAD-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-13(2,3)18-12(17)15-10-5-4-8(6-9(10)14)11(15)7-16/h8-11,16H,4-7H2,1-3H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S,6S)-6-fluoro-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 166815390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).