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

C12H20F3NO4S — CID 106831635

IUPAC3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESCC1(C)CCCN(S(=O)(=O)CCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H20F3NO4S/c1-11(2)5-3-7-16(9(11)10(17)18)21(19,20)8-4-6-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyDGHUNFVZRJZGMW-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.23
Rot. Bonds5

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

3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 106831635) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
PubChem CID106831635
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESCC1(C)CCCN(S(=O)(=O)CCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H20F3NO4S/c1-11(2)5-3-7-16(9(11)10(17)18)21(19,20)8-4-6-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyDGHUNFVZRJZGMW-UHFFFAOYSA-N
XLogP2.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (CID 106831635) is 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is CC1(C)CCCN(S(=O)(=O)CCCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is DGHUNFVZRJZGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-11(2)5-3-7-16(9(11)10(17)18)21(19,20)8-4-6-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 106831635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).