tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C14H25FN2O2 — CID 154676258

IUPACtert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN[C@H]1C[C@@H]2CCC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H25FN2O2/c1-14(2,3)19-13(18)17-9-6-5-7-11(17)12(15)10(8-9)16-4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1
InChIKeyMDILOEHNXMSRHO-YFKTTZPYSA-N
MW272.36 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 154676258) has the molecular formula C14H25FN2O2 and a molecular weight of 272.36 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID154676258
Molecular FormulaC14H25FN2O2
Molecular Weight272.36 g/mol
Exact Mass272.19
IUPAC Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN[C@H]1C[C@@H]2CCC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H25FN2O2/c1-14(2,3)19-13(18)17-9-6-5-7-11(17)12(15)10(8-9)16-4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1
InChIKeyMDILOEHNXMSRHO-YFKTTZPYSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.47
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)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 154676258) is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN[C@H]1C[C@@H]2CCC[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)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MDILOEHNXMSRHO-YFKTTZPYSA-N. The full InChI is InChI=1S/C14H25FN2O2/c1-14(2,3)19-13(18)17-9-6-5-7-11(17)12(15)10(8-9)16-4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 272.36 g/mol, XLogP of 2.47, 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)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 154676258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).