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

C9H12F3NO3S — CID 63710853

IUPAC1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3S/c1-17-4-6(14)13-3-2-8(5-13,7(15)16)9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyJPZSRVSWRMEJGP-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.22
Rot. Bonds3

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

1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710853) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710853
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3S/c1-17-4-6(14)13-3-2-8(5-13,7(15)16)9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyJPZSRVSWRMEJGP-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710853) is 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JPZSRVSWRMEJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c1-17-4-6(14)13-3-2-8(5-13,7(15)16)9(10,11)12/h2-5H2,1H3,(H,15,16).
What are the key properties of 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).