4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid

C12H17F3N2O3 — CID 175875173

IUPAC4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=C1CCN(C2(C(F)(F)F)CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(17-5-1-9(18)2-6-17)3-7-16(8-4-11)10(19)20/h1-8H2,(H,19,20)
InChIKeyMYRIJHDIPSGMLB-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.73
Rot. Bonds1

About 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid

4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 175875173) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID175875173
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=C1CCN(C2(C(F)(F)F)CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(17-5-1-9(18)2-6-17)3-7-16(8-4-11)10(19)20/h1-8H2,(H,19,20)
InChIKeyMYRIJHDIPSGMLB-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid (CID 175875173) is 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid is O=C1CCN(C2(C(F)(F)F)CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is MYRIJHDIPSGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(17-5-1-9(18)2-6-17)3-7-16(8-4-11)10(19)20/h1-8H2,(H,19,20).
What are the key properties of 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid?
4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxopiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175875173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).