1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO3S — CID 63708345

IUPAC1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3S/c1-18-5-2-7(15)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyXHWXRIIHHLWZFS-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.61
Rot. Bonds4

About 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708345) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708345
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3S/c1-18-5-2-7(15)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyXHWXRIIHHLWZFS-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-Dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226696
1-Acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55228425
3-Methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 63142773
3-Methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 63146591
1-(2-Propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708880
1-(2-Tert-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709234
1-Propanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709594
1-Butanoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709595
1-(2-Butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709776
1-(2,2-Dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709778
1-[3-(2-Amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709781

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708345) is 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XHWXRIIHHLWZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-18-5-2-7(15)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17).
What are the key properties of 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).