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

C12H22N2O2 — CID 11218405

IUPACtert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N)C2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7,13H2,1-3H3/t8?,9-,10+
InChIKeyNZJKEPNCNBWESN-PBINXNQUSA-N
MW226.32 g/mol
LogP1.88
Rot. Bonds

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

tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11218405) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11218405
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N)C2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7,13H2,1-3H3/t8?,9-,10+
InChIKeyNZJKEPNCNBWESN-PBINXNQUSA-N
XLogP1.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11218405) is tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NZJKEPNCNBWESN-PBINXNQUSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7,13H2,1-3H3/t8?,9-,10+.
What are the key properties of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11218405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).