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

C11H19FN2O2 — CID 176638856

IUPACtert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC1(F)CNC2
InChIInChI=1S/C11H19FN2O2/c1-10(2,3)16-9(15)14-8-4-5-11(14,12)7-13-6-8/h8,13H,4-7H2,1-3H3/t8-,11?/m1/s1
InChIKeyBMYRWIBHOFOLTK-RZZZFEHKSA-N
MW230.28 g/mol
LogP1.65
Rot. Bonds

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

tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176638856) has the molecular formula C11H19FN2O2 and a molecular weight of 230.28 g/mol. Its IUPAC name is tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176638856
Molecular FormulaC11H19FN2O2
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Nametert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC1(F)CNC2
InChIInChI=1S/C11H19FN2O2/c1-10(2,3)16-9(15)14-8-4-5-11(14,12)7-13-6-8/h8,13H,4-7H2,1-3H3/t8-,11?/m1/s1
InChIKeyBMYRWIBHOFOLTK-RZZZFEHKSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137172
tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175570905
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369795
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 134691706
tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
tert-butyl 1-pyrrolidin-2-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 165341180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176638856) is tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC1(F)CNC2.
What is the InChIKey of tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BMYRWIBHOFOLTK-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H19FN2O2/c1-10(2,3)16-9(15)14-8-4-5-11(14,12)7-13-6-8/h8,13H,4-7H2,1-3H3/t8-,11?/m1/s1.
What are the key properties of tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 230.28 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176638856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).