[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate

C13H23NO2 — CID 100918215

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(C)(C)C)C2
InChIInChI=1S/C13H23NO2/c1-13(2,3)12(15)16-11-7-9-5-6-10(8-11)14(9)4/h9-11H,5-8H2,1-4H3/t9-,10+,11?
InChIKeyWCVUNNFIMHHLHB-ZACCUICWSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds1

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate (PubChem CID 100918215) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate
PubChem CID100918215
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(C)(C)C)C2
InChIInChI=1S/C13H23NO2/c1-13(2,3)12(15)16-11-7-9-5-6-10(8-11)14(9)4/h9-11H,5-8H2,1-4H3/t9-,10+,11?
InChIKeyWCVUNNFIMHHLHB-ZACCUICWSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate (CID 100918215) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(C)(C)C)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is WCVUNNFIMHHLHB-ZACCUICWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)12(15)16-11-7-9-5-6-10(8-11)14(9)4/h9-11H,5-8H2,1-4H3/t9-,10+,11?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 100918215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).