4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid

C11H13F6NO3 — CID 103309287

IUPAC4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C11H13F6NO3/c1-5-2-3-18(6(4-5)9(20)21)8(19)7(10(12,13)14)11(15,16)17/h5-7H,2-4H2,1H3,(H,20,21)
InChIKeyNYBYCFBLCSZKGV-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.44
Rot. Bonds2

About 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid

4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 103309287) has the molecular formula C11H13F6NO3 and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID103309287
Molecular FormulaC11H13F6NO3
Molecular Weight321.22 g/mol
Exact Mass321.08
IUPAC Name4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C11H13F6NO3/c1-5-2-3-18(6(4-5)9(20)21)8(19)7(10(12,13)14)11(15,16)17/h5-7H,2-4H2,1H3,(H,20,21)
InChIKeyNYBYCFBLCSZKGV-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 104921851
1-[(2S)-2-aminobutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 103871148
4-methyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]piperidine-2-carboxylic acid
CID 114425456
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
1-[2-(aminomethyl)pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 113342421
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
1-[2-(aminomethyl)-2-ethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114424633
1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425451
1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114425171
1-(2-amino-2-methylpentanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114424749
4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 114421327
1-(3-aminopropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 115867436

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid (CID 103309287) is 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid is CC1CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is NYBYCFBLCSZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO3/c1-5-2-3-18(6(4-5)9(20)21)8(19)7(10(12,13)14)11(15,16)17/h5-7H,2-4H2,1H3,(H,20,21).
What are the key properties of 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid?
4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 321.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 103309287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).