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

C9H13F2NO3 — CID 106742109

IUPAC1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)C(F)F
InChIInChI=1S/C9H13F2NO3/c1-5-4-6(9(14)15)2-3-12(5)8(13)7(10)11/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyYZQCIEHLVHVOTF-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.96
Rot. Bonds2

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

1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742109) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106742109
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)C(F)F
InChIInChI=1S/C9H13F2NO3/c1-5-4-6(9(14)15)2-3-12(5)8(13)7(10)11/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyYZQCIEHLVHVOTF-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-(2-aminopropanoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742949
1-[2-(carbamoylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741731
2-methyl-1-[(2-methylcyclopropyl)carbamoyl]piperidine-4-carboxylic acid
CID 106744253
1-butanoyl-2-methylpiperidine-4-carboxylic acid
CID 106741752
1-[2-hydroxyethyl(propan-2-yl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744155
1-(2-amino-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742931
1-[2-(dimethylamino)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106741697
1-(tert-butylcarbamoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742306
1-(2-methoxy-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106741791
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
(2S)-1-(2,2-difluoroacetyl)piperidine-2-carboxylic acid
CID 103513364
2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
CID 106742221

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid (CID 106742109) is 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)C(F)F.
What is the InChIKey of 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is YZQCIEHLVHVOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-5-4-6(9(14)15)2-3-12(5)8(13)7(10)11/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid?
1-(2,2-difluoroacetyl)-2-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)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).