2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C14H16F3NO2S — CID 65071225

IUPAC2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2S/c1-13(12(19)20)7-2-8-18(13)9-10-3-5-11(6-4-10)21-14(15,16)17/h3-6H,2,7-9H2,1H3,(H,19,20)
InChIKeyBWEXGDZVMCMKPA-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.74
Rot. Bonds4

About 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 65071225) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID65071225
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2S/c1-13(12(19)20)7-2-8-18(13)9-10-3-5-11(6-4-10)21-14(15,16)17/h3-6H,2,7-9H2,1H3,(H,19,20)
InChIKeyBWEXGDZVMCMKPA-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 65071225) is 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BWEXGDZVMCMKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-13(12(19)20)7-2-8-18(13)9-10-3-5-11(6-4-10)21-14(15,16)17/h3-6H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65071225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).