tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C13H22F2N2O3 — CID 169499908

IUPACtert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(COC(F)F)CNC2
InChIInChI=1S/C13H22F2N2O3/c1-12(2,3)20-11(18)17-9-4-5-13(17,7-16-6-9)8-19-10(14)15/h9-10,16H,4-8H2,1-3H3
InChIKeyLSABIWCYMNWVOK-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169499908) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169499908
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(COC(F)F)CNC2
InChIInChI=1S/C13H22F2N2O3/c1-12(2,3)20-11(18)17-9-4-5-13(17,7-16-6-9)8-19-10(14)15/h9-10,16H,4-8H2,1-3H3
InChIKeyLSABIWCYMNWVOK-UHFFFAOYSA-N
XLogP1.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169499908) is tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1(COC(F)F)CNC2.
What is the InChIKey of tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LSABIWCYMNWVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-12(2,3)20-11(18)17-9-4-5-13(17,7-16-6-9)8-19-10(14)15/h9-10,16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169499908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).