1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid

C12H18F3NO6S — CID 122068233

IUPAC1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO6S/c1-2-22-10(17)7-9(12(13,14)15)23(20,21)16-5-3-8(4-6-16)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyJFQWHDJDIQKWMG-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.00
Rot. Bonds6

About 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid

1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 122068233) has the molecular formula C12H18F3NO6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID122068233
Molecular FormulaC12H18F3NO6S
Molecular Weight361.34 g/mol
Exact Mass361.08
IUPAC Name1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO6S/c1-2-22-10(17)7-9(12(13,14)15)23(20,21)16-5-3-8(4-6-16)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyJFQWHDJDIQKWMG-UHFFFAOYSA-N
XLogP1.00
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid (CID 122068233) is 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid is CCOC(=O)CC(C(F)(F)F)S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is JFQWHDJDIQKWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO6S/c1-2-22-10(17)7-9(12(13,14)15)23(20,21)16-5-3-8(4-6-16)11(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid?
1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 361.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 122068233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).