(2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

C8H11F3N2O2 — CID 174088651

IUPAC(2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N[C@H]2CC[C@@H](COC(F)(F)F)N1C2
InChIInChI=1S/C8H11F3N2O2/c9-8(10,11)15-4-6-2-1-5-3-13(6)7(14)12-5/h5-6H,1-4H2,(H,12,14)/t5-,6-/m0/s1
InChIKeyAOTYLOZPNZOWNY-WDSKDSINSA-N
MW224.18 g/mol
LogP1.08
Rot. Bonds2

About (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 174088651) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID174088651
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name(2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N[C@H]2CC[C@@H](COC(F)(F)F)N1C2
InChIInChI=1S/C8H11F3N2O2/c9-8(10,11)15-4-6-2-1-5-3-13(6)7(14)12-5/h5-6H,1-4H2,(H,12,14)/t5-,6-/m0/s1
InChIKeyAOTYLOZPNZOWNY-WDSKDSINSA-N
XLogP1.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 174088651) is (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N[C@H]2CC[C@@H](COC(F)(F)F)N1C2.
What is the InChIKey of (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is AOTYLOZPNZOWNY-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c9-8(10,11)15-4-6-2-1-5-3-13(6)7(14)12-5/h5-6H,1-4H2,(H,12,14)/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 224.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 174088651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).