(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid

C8H13FN4O3 — CID 170164826

IUPAC(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILES[N-]=[N+]=NCCOC[C@]1(F)CN[C@H](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)/t6-,8+/m0/s1
InChIKeyJOWYVVMBYFEECM-POYBYMJQSA-N
MW232.21 g/mol
LogP0.47
Rot. Bonds6

About (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 170164826) has the molecular formula C8H13FN4O3 and a molecular weight of 232.21 g/mol. Its IUPAC name is (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID170164826
Molecular FormulaC8H13FN4O3
Molecular Weight232.21 g/mol
Exact Mass232.10
IUPAC Name(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILES[N-]=[N+]=NCCOC[C@]1(F)CN[C@H](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)/t6-,8+/m0/s1
InChIKeyJOWYVVMBYFEECM-POYBYMJQSA-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 (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid (CID 170164826) is (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid is [N-]=[N+]=NCCOC[C@]1(F)CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is JOWYVVMBYFEECM-POYBYMJQSA-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)/t6-,8+/m0/s1.
What are the key properties of (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-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 (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).