1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid

C12H18F3NO4S — CID 122068417

IUPAC1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)9-1-3-10(4-2-9)21(19,20)16-6-5-8(7-16)11(17)18/h8-10H,1-7H2,(H,17,18)
InChIKeyROEFHVWYLRVZSV-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.84
Rot. Bonds3

About 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid

1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068417) has the molecular formula C12H18F3NO4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068417
Molecular FormulaC12H18F3NO4S
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)9-1-3-10(4-2-9)21(19,20)16-6-5-8(7-16)11(17)18/h8-10H,1-7H2,(H,17,18)
InChIKeyROEFHVWYLRVZSV-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexylsulfonylpyrrolidine-3-carboxylic acid
CID 55150630
6-methyl-1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-3-carboxylic acid
CID 122104620
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 172500690
1-(2-cyclopentylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068407
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81126357
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
1-(cyclobutylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068595
1-cyclopropylsulfonylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 175545583
1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 144895414
1-pyrrolidin-1-ylsulfonyl-4-(trifluoromethyl)piperidine
CID 127364965
1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 122068541

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid (CID 122068417) is 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)C2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is ROEFHVWYLRVZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S/c13-12(14,15)9-1-3-10(4-2-9)21(19,20)16-6-5-8(7-16)11(17)18/h8-10H,1-7H2,(H,17,18).
What are the key properties of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid?
1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).