2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one

C14H20F2N2O2 — CID 164901808

IUPAC2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC12CCN(CC1)C(CN1CCCC(F)(F)C1=O)C2=O
InChIInChI=1S/C14H20F2N2O2/c1-13-4-7-17(8-5-13)10(11(13)19)9-18-6-2-3-14(15,16)12(18)20/h10H,2-9H2,1H3
InChIKeyMWMXZZJJLHBVAZ-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.30
Rot. Bonds2

About 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one

2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 164901808) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID164901808
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC12CCN(CC1)C(CN1CCCC(F)(F)C1=O)C2=O
InChIInChI=1S/C14H20F2N2O2/c1-13-4-7-17(8-5-13)10(11(13)19)9-18-6-2-3-14(15,16)12(18)20/h10H,2-9H2,1H3
InChIKeyMWMXZZJJLHBVAZ-UHFFFAOYSA-N
XLogP1.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 164901808) is 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one is CC12CCN(CC1)C(CN1CCCC(F)(F)C1=O)C2=O.
What is the InChIKey of 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is MWMXZZJJLHBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-13-4-7-17(8-5-13)10(11(13)19)9-18-6-2-3-14(15,16)12(18)20/h10H,2-9H2,1H3.
What are the key properties of 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 286.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoro-2-oxopiperidin-1-yl)methyl]-4-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 164901808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).