1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H16F3NO4S — CID 63708177

IUPAC1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-8(2,3)19(17,18)14-5-4-9(6-14,7(15)16)10(11,12)13/h4-6H2,1-3H3,(H,15,16)
InChIKeyXQLWBRZZKIERNQ-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.45
Rot. Bonds2

About 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708177) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708177
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-8(2,3)19(17,18)14-5-4-9(6-14,7(15)16)10(11,12)13/h4-6H2,1-3H3,(H,15,16)
InChIKeyXQLWBRZZKIERNQ-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
3-Propyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149678
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708177) is 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XQLWBRZZKIERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-8(2,3)19(17,18)14-5-4-9(6-14,7(15)16)10(11,12)13/h4-6H2,1-3H3,(H,15,16).
What are the key properties of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).