(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C14H21F4NO6 — CID 171746200

IUPAC(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOCCOCCO[C@](C)(C(=O)N1C[C@H](F)C[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H21F4NO6/c1-13(14(16,17)18,25-6-5-24-4-3-23-2)12(22)19-8-9(15)7-10(19)11(20)21/h9-10H,3-8H2,1-2H3,(H,20,21)/t9-,10+,13-/m1/s1
InChIKeyVKQGVWCREDOXFC-GBIKHYSHSA-N
MW375.32 g/mol
LogP1.01
Rot. Bonds9

About (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 171746200) has the molecular formula C14H21F4NO6 and a molecular weight of 375.32 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID171746200
Molecular FormulaC14H21F4NO6
Molecular Weight375.32 g/mol
Exact Mass375.13
IUPAC Name(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOCCOCCO[C@](C)(C(=O)N1C[C@H](F)C[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H21F4NO6/c1-13(14(16,17)18,25-6-5-24-4-3-23-2)12(22)19-8-9(15)7-10(19)11(20)21/h9-10H,3-8H2,1-2H3,(H,20,21)/t9-,10+,13-/m1/s1
InChIKeyVKQGVWCREDOXFC-GBIKHYSHSA-N
XLogP1.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 171746200) is (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is COCCOCCO[C@](C)(C(=O)N1C[C@H](F)C[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VKQGVWCREDOXFC-GBIKHYSHSA-N. The full InChI is InChI=1S/C14H21F4NO6/c1-13(14(16,17)18,25-6-5-24-4-3-23-2)12(22)19-8-9(15)7-10(19)11(20)21/h9-10H,3-8H2,1-2H3,(H,20,21)/t9-,10+,13-/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 375.32 g/mol, XLogP of 1.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171746200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).