(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid

C9H13FN4O5 — CID 170165776

IUPAC(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid
SMILES[N-]=[N+]=NCCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H13FN4O5/c10-9(5-19-2-1-12-13-11)3-6(7(15)16)14(4-9)8(17)18/h6H,1-5H2,(H,15,16)(H,17,18)/t6-,9+/m0/s1
InChIKeyYAJLFKZDDIMSLX-IMTBSYHQSA-N
MW276.22 g/mol
LogP0.86
Rot. Bonds6

About (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid (PubChem CID 170165776) has the molecular formula C9H13FN4O5 and a molecular weight of 276.22 g/mol. Its IUPAC name is (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid
PubChem CID170165776
Molecular FormulaC9H13FN4O5
Molecular Weight276.22 g/mol
Exact Mass276.09
IUPAC Name(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid
SMILES[N-]=[N+]=NCCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H13FN4O5/c10-9(5-19-2-1-12-13-11)3-6(7(15)16)14(4-9)8(17)18/h6H,1-5H2,(H,15,16)(H,17,18)/t6-,9+/m0/s1
InChIKeyYAJLFKZDDIMSLX-IMTBSYHQSA-N
XLogP0.86
TPSA135.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.86
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-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid (CID 170165776) is (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid is [N-]=[N+]=NCCOC[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The InChIKey is YAJLFKZDDIMSLX-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H13FN4O5/c10-9(5-19-2-1-12-13-11)3-6(7(15)16)14(4-9)8(17)18/h6H,1-5H2,(H,15,16)(H,17,18)/t6-,9+/m0/s1.
What are the key properties of (2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(2-azidoethoxymethyl)-4-fluoropyrrolidine-1,2-dicarboxylic acid has a molecular weight of 276.22 g/mol, XLogP of 0.86, 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-1,2-dicarboxylic acid is sourced from PubChem (CID 170165776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).