1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid

C20H21FN2O3 — CID 155521387

IUPAC1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1
InChIInChI=1S/C20H21FN2O3/c21-18-6-7-19(15-4-2-1-3-5-15)17(12-18)13-22-26-11-10-23-9-8-16(14-23)20(24)25/h1-7,12-13,16H,8-11,14H2,(H,24,25)/b22-13+
InChIKeyACRHSNXUBOGPIH-LPYMAVHISA-N
MW356.40 g/mol
LogP3.25
Rot. Bonds7

About 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid

1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid (PubChem CID 155521387) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
PubChem CID155521387
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1
InChIInChI=1S/C20H21FN2O3/c21-18-6-7-19(15-4-2-1-3-5-15)17(12-18)13-22-26-11-10-23-9-8-16(14-23)20(24)25/h1-7,12-13,16H,8-11,14H2,(H,24,25)/b22-13+
InChIKeyACRHSNXUBOGPIH-LPYMAVHISA-N
XLogP3.25
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.25
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)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid (CID 155521387) is 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1.
What is the InChIKey of 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ACRHSNXUBOGPIH-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-18-6-7-19(15-4-2-1-3-5-15)17(12-18)13-22-26-11-10-23-9-8-16(14-23)20(24)25/h1-7,12-13,16H,8-11,14H2,(H,24,25)/b22-13+.
What are the key properties of 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-(5-fluoro-2-phenylphenyl)methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155521387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).