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

C13H19F2NO3 — CID 165145409

IUPAC2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC12CCN(CC1(F)F)C(CO)(COC1CC1)C2=O
InChIInChI=1S/C13H19F2NO3/c1-11-4-5-16(6-13(11,14)15)12(7-17,10(11)18)8-19-9-2-3-9/h9,17H,2-8H2,1H3
InChIKeyGWRDFTJMCBNGFI-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.83
Rot. Bonds4

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

2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145409) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145409
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC Name2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC12CCN(CC1(F)F)C(CO)(COC1CC1)C2=O
InChIInChI=1S/C13H19F2NO3/c1-11-4-5-16(6-13(11,14)15)12(7-17,10(11)18)8-19-9-2-3-9/h9,17H,2-8H2,1H3
InChIKeyGWRDFTJMCBNGFI-UHFFFAOYSA-N
XLogP0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 165145409) is 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is CC12CCN(CC1(F)F)C(CO)(COC1CC1)C2=O.
What is the InChIKey of 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is GWRDFTJMCBNGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-11-4-5-16(6-13(11,14)15)12(7-17,10(11)18)8-19-9-2-3-9/h9,17H,2-8H2,1H3.
What are the key properties of 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 275.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropyloxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).