1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO4S — CID 136549131

IUPAC1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)CCC2CCC2)C1
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)11(10(17)18)5-6-16(8-11)21(19,20)7-4-9-2-1-3-9/h9H,1-8H2,(H,17,18)
InChIKeyRFLSENGILDUQCJ-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.85
Rot. Bonds5

About 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136549131) has the molecular formula C12H18F3NO4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID136549131
Molecular FormulaC12H18F3NO4S
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)CCC2CCC2)C1
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)11(10(17)18)5-6-16(8-11)21(19,20)7-4-9-2-1-3-9/h9H,1-8H2,(H,17,18)
InChIKeyRFLSENGILDUQCJ-UHFFFAOYSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(3-Methoxy-3-oxopropyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709617
1-(1-Methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709987
1-Ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710166
1-Cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710524
1-(3-Methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63858203

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 136549131) is 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)CCC2CCC2)C1.
What is the InChIKey of 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RFLSENGILDUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S/c13-12(14,15)11(10(17)18)5-6-16(8-11)21(19,20)7-4-9-2-1-3-9/h9H,1-8H2,(H,17,18).
What are the key properties of 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136549131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).