1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one

C13H23NO2 — CID 134454469

IUPAC1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C13H23NO2/c1-3-4-9(2)13(16)14-10-5-6-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t9?,10-,11+,12?
InChIKeyWKGVASKXZZYHPF-WSVSKBAQSA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds3

About 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one

1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one (PubChem CID 134454469) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one
PubChem CID134454469
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C13H23NO2/c1-3-4-9(2)13(16)14-10-5-6-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t9?,10-,11+,12?
InChIKeyWKGVASKXZZYHPF-WSVSKBAQSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one (CID 134454469) is 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one?
The InChIKey is WKGVASKXZZYHPF-WSVSKBAQSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-9(2)13(16)14-10-5-6-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t9?,10-,11+,12?.
What are the key properties of 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one?
1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one is sourced from PubChem (CID 134454469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).