4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid

C12H20F3NO4S — CID 114427428

IUPAC4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)CCCC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H20F3NO4S/c1-2-9-4-6-16(10(8-9)11(17)18)21(19,20)7-3-5-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyLMVJLQWWHIYUFF-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.23
Rot. Bonds6

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

4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 114427428) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
PubChem CID114427428
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)CCCC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H20F3NO4S/c1-2-9-4-6-16(10(8-9)11(17)18)21(19,20)7-3-5-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyLMVJLQWWHIYUFF-UHFFFAOYSA-N
XLogP2.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83068024
1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427433
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
2-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine
CID 83059283
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
4-methyl-1-propylsulfonylpiperidine-2-carboxylic acid
CID 114422080
4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114427464
4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid
CID 114431889
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
CID 83067729
4-ethyl-1-(4-hydroxybutyl)piperidine-2-carboxylic acid
CID 114431447

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (CID 114427428) is 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is CCC1CCN(S(=O)(=O)CCCC(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is LMVJLQWWHIYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-2-9-4-6-16(10(8-9)11(17)18)21(19,20)7-3-5-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).