4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C11H17F2NO3 — CID 116991467

IUPAC4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-10(2,9(16)17)6-8(15)14-5-3-4-11(12,13)7-14/h3-7H2,1-2H3,(H,16,17)
InChIKeyAABIHUDBPVMHKW-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.75
Rot. Bonds3

About 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 116991467) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID116991467
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-10(2,9(16)17)6-8(15)14-5-3-4-11(12,13)7-14/h3-7H2,1-2H3,(H,16,17)
InChIKeyAABIHUDBPVMHKW-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,3-dimethylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65300164
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158
4-(8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65299813
5-(3,3-difluoropiperidin-1-yl)-5-oxopentanoic acid
CID 116991461
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
4-amino-1-(3,3-difluoropiperidin-1-yl)pentan-1-one
CID 116991427
2,2-dimethyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 106317949
(3,3-difluoropiperidin-1-yl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116991510
2,2-dimethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 65302612
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
1-(3-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 115874379
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 116991467) is 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)N1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AABIHUDBPVMHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-10(2,9(16)17)6-8(15)14-5-3-4-11(12,13)7-14/h3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 249.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 116991467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).