1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid

C20H20F2N2O3 — CID 155533166

IUPAC1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIInChI=1S/C20H20F2N2O3/c21-16-5-6-18(19(22)11-16)17-4-2-1-3-14(17)12-23-27-10-9-24-8-7-15(13-24)20(25)26/h1-6,11-12,15H,7-10,13H2,(H,25,26)/b23-12+
InChIKeyWNQOGXCAGLHIGF-FSJBWODESA-N
MW374.39 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid

1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid (PubChem CID 155533166) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
PubChem CID155533166
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIInChI=1S/C20H20F2N2O3/c21-16-5-6-18(19(22)11-16)17-4-2-1-3-14(17)12-23-27-10-9-24-8-7-15(13-24)20(25)26/h1-6,11-12,15H,7-10,13H2,(H,25,26)/b23-12+
InChIKeyWNQOGXCAGLHIGF-FSJBWODESA-N
XLogP3.39
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid (CID 155533166) is 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WNQOGXCAGLHIGF-FSJBWODESA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-16-5-6-18(19(22)11-16)17-4-2-1-3-14(17)12-23-27-10-9-24-8-7-15(13-24)20(25)26/h1-6,11-12,15H,7-10,13H2,(H,25,26)/b23-12+.
What are the key properties of 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155533166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).