(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

C11H16F3NO4S — CID 54398062

IUPAC(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4S/c1-2-19-6-3-8(10(17)18)15(4-6)9(16)7(5-20)11(12,13)14/h6-8,20H,2-5H2,1H3,(H,17,18)/t6-,7?,8+/m1/s1
InChIKeyVLLAHPIEWCEBAF-QUFPSDLASA-N
MW315.31 g/mol
LogP1.19
Rot. Bonds5

About (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54398062) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54398062
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Name(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4S/c1-2-19-6-3-8(10(17)18)15(4-6)9(16)7(5-20)11(12,13)14/h6-8,20H,2-5H2,1H3,(H,17,18)/t6-,7?,8+/m1/s1
InChIKeyVLLAHPIEWCEBAF-QUFPSDLASA-N
XLogP1.19
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 54398062) is (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VLLAHPIEWCEBAF-QUFPSDLASA-N. The full InChI is InChI=1S/C11H16F3NO4S/c1-2-19-6-3-8(10(17)18)15(4-6)9(16)7(5-20)11(12,13)14/h6-8,20H,2-5H2,1H3,(H,17,18)/t6-,7?,8+/m1/s1.
What are the key properties of (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54398062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).