4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid

C8H13FN4O3 — CID 170166183

IUPAC4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILES[N-]=[N+]=NCCOCC1(F)CNC(C(=O)O)C1
InChIInChI=1S/C8H13FN4O3/c9-8(5-16-2-1-12-13-10)3-6(7(14)15)11-4-8/h6,11H,1-5H2,(H,14,15)
InChIKeyJOWYVVMBYFEECM-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.47
Rot. Bonds6

About 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid

4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 170166183) has the molecular formula C8H13FN4O3 and a molecular weight of 232.21 g/mol. Its IUPAC name is 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID170166183
Molecular FormulaC8H13FN4O3
Molecular Weight232.21 g/mol
Exact Mass232.10
IUPAC Name4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILES[N-]=[N+]=NCCOCC1(F)CNC(C(=O)O)C1
InChIInChI=1S/C8H13FN4O3/c9-8(5-16-2-1-12-13-10)3-6(7(14)15)11-4-8/h6,11H,1-5H2,(H,14,15)
InChIKeyJOWYVVMBYFEECM-UHFFFAOYSA-N
XLogP0.47
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid (CID 170166183) is 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid is [N-]=[N+]=NCCOCC1(F)CNC(C(=O)O)C1.
What is the InChIKey of 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is JOWYVVMBYFEECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O3/c9-8(5-16-2-1-12-13-10)3-6(7(14)15)11-4-8/h6,11H,1-5H2,(H,14,15).
What are the key properties of 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 232.21 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170166183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).