1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid

C9H13F2NO3 — CID 103513272

IUPAC1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H13F2NO3/c1-9(8(14)15)2-4-12(5-3-9)7(13)6(10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyZJUWGAMMCFUDPE-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.96
Rot. Bonds2

About 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid

1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 103513272) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID103513272
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H13F2NO3/c1-9(8(14)15)2-4-12(5-3-9)7(13)6(10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyZJUWGAMMCFUDPE-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-aminobutanoyl]-4-methylpiperidine-4-carboxylic acid
CID 79023198
1-(2-acetamidopropanoyl)-4-methylpiperidine-4-carboxylic acid
CID 55179299
2,2-difluoro-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 130681789
4-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 55177179
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123591
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 103513279
4-methyl-1-[2-(methylamino)acetyl]piperidine-4-carboxylic acid
CID 63123860
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[butan-2-yl(ethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55179302
2,2-difluoro-1-(3-methoxy-3-methylpyrrolidin-1-yl)ethanone
CID 130590982
4-methyl-1-[(2R)-2-pyrrol-1-ylpentanoyl]piperidine-4-carboxylic acid
CID 126446981

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid (CID 103513272) is 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ZJUWGAMMCFUDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-9(8(14)15)2-4-12(5-3-9)7(13)6(10)11/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid?
1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 221.20 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 103513272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).