1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid

C17H19F2NO4 — CID 122118095

IUPAC1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCC(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H19F2NO4/c1-10-6-12(17(23)24)9-20(8-10)16(22)5-4-15(21)11-2-3-13(18)14(19)7-11/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,23,24)
InChIKeyGSZGCTIFDVJNKM-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid

1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118095) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118095
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCC(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H19F2NO4/c1-10-6-12(17(23)24)9-20(8-10)16(22)5-4-15(21)11-2-3-13(18)14(19)7-11/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,23,24)
InChIKeyGSZGCTIFDVJNKM-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
CID 94270185
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123500
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118095) is 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCC(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GSZGCTIFDVJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-10-6-12(17(23)24)9-20(8-10)16(22)5-4-15(21)11-2-3-13(18)14(19)7-11/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,23,24).
What are the key properties of 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 339.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).