tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H23FN2O2 — CID 167369795

IUPACtert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@]1(C)C[C@@H](N)[C@H]2F
InChIInChI=1S/C13H23FN2O2/c1-12(2,3)18-11(17)16-9-5-6-13(16,4)7-8(15)10(9)14/h8-10H,5-7,15H2,1-4H3/t8-,9?,10-,13-/m1/s1
InChIKeyQBKCOGKXAVXLCM-JPVQNKNJSA-N
MW258.34 g/mol
LogP2.21
Rot. Bonds

About tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167369795) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167369795
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Nametert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@]1(C)C[C@@H](N)[C@H]2F
InChIInChI=1S/C13H23FN2O2/c1-12(2,3)18-11(17)16-9-5-6-13(16,4)7-8(15)10(9)14/h8-10H,5-7,15H2,1-4H3/t8-,9?,10-,13-/m1/s1
InChIKeyQBKCOGKXAVXLCM-JPVQNKNJSA-N
XLogP2.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
tert-butyl 6-(aminomethyl)-5-azaspiro[3.4]octane-5-carboxylate
CID 155820435
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl (7R,8R)-7-amino-8-fluoro-2-azaspiro[4.4]nonane-2-carboxylate
CID 135742686
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl (1S,5R)-3'-aminospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 153400871

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167369795) is tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@]1(C)C[C@@H](N)[C@H]2F.
What is the InChIKey of tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QBKCOGKXAVXLCM-JPVQNKNJSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-12(2,3)18-11(17)16-9-5-6-13(16,4)7-8(15)10(9)14/h8-10H,5-7,15H2,1-4H3/t8-,9?,10-,13-/m1/s1.
What are the key properties of tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167369795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).