tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C13H20F2N2O2 — CID 177213148

IUPACtert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@]1(C=C(F)F)CNC2
InChIInChI=1S/C13H20F2N2O2/c1-12(2,3)19-11(18)17-9-4-5-13(17,6-10(14)15)8-16-7-9/h6,9,16H,4-5,7-8H2,1-3H3/t9?,13-/m1/s1
InChIKeyXTOYGSGHEYYPDW-WCRCJTMVSA-N
MW274.31 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177213148) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 g/mol. Its IUPAC name is tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID177213148
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Nametert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@]1(C=C(F)F)CNC2
InChIInChI=1S/C13H20F2N2O2/c1-12(2,3)19-11(18)17-9-4-5-13(17,6-10(14)15)8-16-7-9/h6,9,16H,4-5,7-8H2,1-3H3/t9?,13-/m1/s1
InChIKeyXTOYGSGHEYYPDW-WCRCJTMVSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 177213148) is tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@]1(C=C(F)F)CNC2.
What is the InChIKey of tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XTOYGSGHEYYPDW-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H20F2N2O2/c1-12(2,3)19-11(18)17-9-4-5-13(17,6-10(14)15)8-16-7-9/h6,9,16H,4-5,7-8H2,1-3H3/t9?,13-/m1/s1.
What are the key properties of tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177213148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).