1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H14F3NO4S — CID 63708887

IUPAC1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-6(2)18(16,17)13-4-3-8(5-13,7(14)15)9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyLBTPILMCIZFOSW-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.06
Rot. Bonds3

About 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708887) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708887
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-6(2)18(16,17)13-4-3-8(5-13,7(14)15)9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyLBTPILMCIZFOSW-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708887) is 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LBTPILMCIZFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-6(2)18(16,17)13-4-3-8(5-13,7(14)15)9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).