5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid

C11H16F3NO3 — CID 122118864

IUPAC5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c1-7-4-8(10(17)18)6-15(5-7)9(16)2-3-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyJHXNTWKMGACERO-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.90
Rot. Bonds3

About 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid

5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid (PubChem CID 122118864) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
PubChem CID122118864
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3/c1-7-4-8(10(17)18)6-15(5-7)9(16)2-3-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyJHXNTWKMGACERO-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122117884
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 79410280
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
CID 122117857
1-(2-cyclopropylacetyl)-5-methylpiperidine-3-carboxylic acid
CID 122118851
5-methyl-1-(2,2,3,3-tetrafluoropropanoyl)piperidine-3-carboxylic acid
CID 122118908
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
1-[3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118205
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118095

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid (CID 122118864) is 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
The InChIKey is JHXNTWKMGACERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-7-4-8(10(17)18)6-15(5-7)9(16)2-3-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122118864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).