3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid

C11H18F3NO4S — CID 107070101

IUPAC3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H18F3NO4S/c1-8-4-2-6-15(9(8)10(16)17)20(18,19)7-3-5-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyJQXDVNLCOJTKAY-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.84
Rot. Bonds5

About 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid

3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 107070101) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
PubChem CID107070101
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H18F3NO4S/c1-8-4-2-6-15(9(8)10(16)17)20(18,19)7-3-5-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyJQXDVNLCOJTKAY-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (CID 107070101) is 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is JQXDVNLCOJTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-8-4-2-6-15(9(8)10(16)17)20(18,19)7-3-5-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107070101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).