tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H20F2N2O2 — CID 154676830

IUPACtert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C[C@@H](N)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-8-4-7(15)5-9(16)12(13,14)6-8/h7-9H,4-6,15H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyJNCYSJSUQPLRDI-HRDYMLBCSA-N
MW262.30 g/mol
LogP2.12
Rot. Bonds

About tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676830) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676830
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Nametert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C[C@@H](N)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-8-4-7(15)5-9(16)12(13,14)6-8/h7-9H,4-6,15H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyJNCYSJSUQPLRDI-HRDYMLBCSA-N
XLogP2.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676830) is tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C[C@@H](N)C[C@@H]1C(F)(F)C2.
What is the InChIKey of tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JNCYSJSUQPLRDI-HRDYMLBCSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-8-4-7(15)5-9(16)12(13,14)6-8/h7-9H,4-6,15H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).