3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid

C15H17F2NO4 — CID 119258328

IUPAC3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCCOc1ccccc1F)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H17F2NO4/c16-11-4-1-2-5-12(11)22-9-3-6-13(19)18-8-7-15(17,10-18)14(20)21/h1-2,4-5H,3,6-10H2,(H,20,21)
InChIKeyUDMGUTKXDYYGOF-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.01
Rot. Bonds6

About 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258328) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258328
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCCOc1ccccc1F)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H17F2NO4/c16-11-4-1-2-5-12(11)22-9-3-6-13(19)18-8-7-15(17,10-18)14(20)21/h1-2,4-5H,3,6-10H2,(H,20,21)
InChIKeyUDMGUTKXDYYGOF-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.01
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

3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
1-[4-(2-ethoxyphenoxy)butanoyl]-3-fluoropyrrolidine-3-carboxamide
CID 154755288
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259609
3-(2-fluorophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 71984038
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
3-fluoro-1-[3-(2-methoxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258794
(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125120396
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
CID 55956319
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
3-fluoro-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258251
1-(3-amino-1,2,4-triazol-1-yl)-4-(2-fluorophenoxy)butan-1-one
CID 110486515

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid (CID 119258328) is 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid is O=C(CCCOc1ccccc1F)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UDMGUTKXDYYGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-11-4-1-2-5-12(11)22-9-3-6-13(19)18-8-7-15(17,10-18)14(20)21/h1-2,4-5H,3,6-10H2,(H,20,21).
What are the key properties of 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).