4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one

C12H21NO3 — CID 79192626

IUPAC4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
SMILESCC(O)CCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H21NO3/c1-8(14)2-5-12(16)13-9-3-4-10(13)7-11(15)6-9/h8-11,14-15H,2-7H2,1H3
InChIKeyXKFVZQNOLFSGCJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.66
Rot. Bonds3

About 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one

4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one (PubChem CID 79192626) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
PubChem CID79192626
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
SMILESCC(O)CCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H21NO3/c1-8(14)2-5-12(16)13-9-3-4-10(13)7-11(15)6-9/h8-11,14-15H,2-7H2,1H3
InChIKeyXKFVZQNOLFSGCJ-UHFFFAOYSA-N
XLogP0.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
The IUPAC name of 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one (CID 79192626) is 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
The canonical SMILES for 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one is CC(O)CCC(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
The InChIKey is XKFVZQNOLFSGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(14)2-5-12(16)13-9-3-4-10(13)7-11(15)6-9/h8-11,14-15H,2-7H2,1H3.
What are the key properties of 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one has a molecular weight of 227.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one is sourced from PubChem (CID 79192626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).