5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one

C13H21F2NO3 — CID 165145334

IUPAC5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(C)OCC1(CO)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C13H21F2NO3/c1-9(2)19-8-12(7-17)10(18)11(3)4-5-16(12)6-13(11,14)15/h9,17H,4-8H2,1-3H3
InChIKeyLHGNRZJKZPFMKM-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.07
Rot. Bonds4

About 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one

5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145334) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145334
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(C)OCC1(CO)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C13H21F2NO3/c1-9(2)19-8-12(7-17)10(18)11(3)4-5-16(12)6-13(11,14)15/h9,17H,4-8H2,1-3H3
InChIKeyLHGNRZJKZPFMKM-UHFFFAOYSA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 165145334) is 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one is CC(C)OCC1(CO)C(=O)C2(C)CCN1CC2(F)F.
What is the InChIKey of 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is LHGNRZJKZPFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-9(2)19-8-12(7-17)10(18)11(3)4-5-16(12)6-13(11,14)15/h9,17H,4-8H2,1-3H3.
What are the key properties of 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 277.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).