(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO3S — CID 120951844

IUPAC(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H16F3NO3S/c1-19-4-2-3-9(16)15-5-7(10(17)18)8(6-15)11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyPJRCDQANMYFZSF-HTQZYQBOSA-N
MW299.31 g/mol
LogP1.85
Rot. Bonds5

About (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951844) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951844
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H16F3NO3S/c1-19-4-2-3-9(16)15-5-7(10(17)18)8(6-15)11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyPJRCDQANMYFZSF-HTQZYQBOSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950384
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667
(3S,4S)-1-[3-(cyclopropylmethoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950395
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
(3S,4S)-1-[4-(2,4-difluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950900
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951844) is (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PJRCDQANMYFZSF-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c1-19-4-2-3-9(16)15-5-7(10(17)18)8(6-15)11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).