1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid

C12H18F3NO3 — CID 170719881

IUPAC1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CC(C(=O)O)CC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)10(19)16-5-7(9(17)18)4-8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyBPIREMXDAUNIOH-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.14
Rot. Bonds1

About 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid

1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 170719881) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID170719881
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CC(C(=O)O)CC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)10(19)16-5-7(9(17)18)4-8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyBPIREMXDAUNIOH-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid (CID 170719881) is 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid is CC(C)(C)C(=O)N1CC(C(=O)O)CC(C(F)(F)F)C1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is BPIREMXDAUNIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2,3)10(19)16-5-7(9(17)18)4-8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 170719881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).