tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H21FN2O2 — CID 146323860

IUPACtert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@@H](N)C2
InChIInChI=1S/C12H21FN2O2/c1-12(2,3)17-11(16)15-7-4-5-9(15)10(13)8(14)6-7/h7-10H,4-6,14H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyWAGXKXDDIIXGOM-XFWSIPNHSA-N
MW244.31 g/mol
LogP1.82
Rot. Bonds

About tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146323860) has the molecular formula C12H21FN2O2 and a molecular weight of 244.31 g/mol. Its IUPAC name is tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146323860
Molecular FormulaC12H21FN2O2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Nametert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@@H](N)C2
InChIInChI=1S/C12H21FN2O2/c1-12(2,3)17-11(16)15-7-4-5-9(15)10(13)8(14)6-7/h7-10H,4-6,14H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyWAGXKXDDIIXGOM-XFWSIPNHSA-N
XLogP1.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 146323860) is tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@@H](N)C2.
What is the InChIKey of tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WAGXKXDDIIXGOM-XFWSIPNHSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-12(2,3)17-11(16)15-7-4-5-9(15)10(13)8(14)6-7/h7-10H,4-6,14H2,1-3H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 244.31 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146323860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).