tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H23FN2O2 — CID 154676238

IUPACtert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-8-5-6-10(16)11(14)9(7-8)15-4/h8-11,15H,5-7H2,1-4H3/t8-,9-,10+,11-/m0/s1
InChIKeyBHLLCLOKUWPHHC-MMWGEVLESA-N
MW258.34 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676238) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676238
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-8-5-6-10(16)11(14)9(7-8)15-4/h8-11,15H,5-7H2,1-4H3/t8-,9-,10+,11-/m0/s1
InChIKeyBHLLCLOKUWPHHC-MMWGEVLESA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676238) is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BHLLCLOKUWPHHC-MMWGEVLESA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-13(2,3)18-12(17)16-8-5-6-10(16)11(14)9(7-8)15-4/h8-11,15H,5-7H2,1-4H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).