tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C13H21F3N2O3 — CID 169184262

IUPACtert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@]1(COC(F)(F)F)CNC2
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)21-10(19)18-9-4-5-12(18,7-17-6-9)8-20-13(14,15)16/h9,17H,4-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyLNCGOTLZQHOQMT-JOYOIKCWSA-N
MW310.32 g/mol
LogP2.26
Rot. Bonds2

About tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169184262) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169184262
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@]1(COC(F)(F)F)CNC2
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)21-10(19)18-9-4-5-12(18,7-17-6-9)8-20-13(14,15)16/h9,17H,4-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyLNCGOTLZQHOQMT-JOYOIKCWSA-N
XLogP2.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169184262) is tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@]1(COC(F)(F)F)CNC2.
What is the InChIKey of tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LNCGOTLZQHOQMT-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-11(2,3)21-10(19)18-9-4-5-12(18,7-17-6-9)8-20-13(14,15)16/h9,17H,4-8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169184262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).