1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C21H23FN2O3 — CID 155513107

IUPAC1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2cccc(F)c2)C1
InChIInChI=1S/C21H23FN2O3/c22-19-8-3-6-16(13-19)20-9-2-1-5-17(20)14-23-27-12-11-24-10-4-7-18(15-24)21(25)26/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,(H,25,26)/b23-14+
InChIKeyCNFXZOIPTNLGGQ-OEAKJJBVSA-N
MW370.42 g/mol
LogP3.64
Rot. Bonds7

About 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155513107) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155513107
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2cccc(F)c2)C1
InChIInChI=1S/C21H23FN2O3/c22-19-8-3-6-16(13-19)20-9-2-1-5-17(20)14-23-27-12-11-24-10-4-7-18(15-24)21(25)26/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,(H,25,26)/b23-14+
InChIKeyCNFXZOIPTNLGGQ-OEAKJJBVSA-N
XLogP3.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.64
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-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155513107) is 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2cccc(F)c2)C1.
What is the InChIKey of 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is CNFXZOIPTNLGGQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-19-8-3-6-16(13-19)20-9-2-1-5-17(20)14-23-27-12-11-24-10-4-7-18(15-24)21(25)26/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,(H,25,26)/b23-14+.
What are the key properties of 1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-[2-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 370.42 g/mol, XLogP of 3.64, 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-(3-fluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155513107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).