1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO4S — CID 63710524

IUPAC1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)11(10(17)18)6-7-16(8-11)21(19,20)9-4-2-1-3-5-9/h9H,1-8H2,(H,17,18)
InChIKeyFABLQRMGRCNPJQ-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.99
Rot. Bonds3

About 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710524) has the molecular formula C12H18F3NO4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710524
Molecular FormulaC12H18F3NO4S
Molecular Weight329.34 g/mol
Exact Mass329.09
IUPAC Name1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C12H18F3NO4S/c13-12(14,15)11(10(17)18)6-7-16(8-11)21(19,20)9-4-2-1-3-5-9/h9H,1-8H2,(H,17,18)
InChIKeyFABLQRMGRCNPJQ-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
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-(Difluoromethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708541
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(2-Ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709257

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710524) is 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FABLQRMGRCNPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S/c13-12(14,15)11(10(17)18)6-7-16(8-11)21(19,20)9-4-2-1-3-5-9/h9H,1-8H2,(H,17,18).
What are the key properties of 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).