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

C11H16F3NO3S — CID 63708527

IUPAC1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)SCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3S/c1-7(2)19-5-8(16)15-4-3-10(6-15,9(17)18)11(12,13)14/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyJHJMLLDHRHGCOQ-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.99
Rot. Bonds4

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

1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708527) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708527
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)SCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3S/c1-7(2)19-5-8(16)15-4-3-10(6-15,9(17)18)11(12,13)14/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyJHJMLLDHRHGCOQ-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079606
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-ylsulfanylethanone
CID 80707057
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710168
1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710894
1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710863
1-(2-methylpropanoyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 118217440
1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106191155
1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid
CID 63125609
(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129468398
1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708349
1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709982

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708527) is 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)SCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JHJMLLDHRHGCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c1-7(2)19-5-8(16)15-4-3-10(6-15,9(17)18)11(12,13)14/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).