1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C20H21Cl2FN2O3 — CID 155549568

IUPAC1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIInChI=1S/C20H20ClFN2O3.ClH/c21-19-11-16(22)5-6-18(19)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);1H/b23-12+;
InChIKeyITAROYDDSYQUPB-RRHSQXQGSA-N
MW427.30 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 155549568) has the molecular formula C20H21Cl2FN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID155549568
Molecular FormulaC20H21Cl2FN2O3
Molecular Weight427.30 g/mol
Exact Mass426.09
IUPAC Name1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIInChI=1S/C20H20ClFN2O3.ClH/c21-19-11-16(22)5-6-18(19)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);1H/b23-12+;
InChIKeyITAROYDDSYQUPB-RRHSQXQGSA-N
XLogP4.32
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.32
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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Related Compounds

1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155533166
1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155565726
1-[2-[[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 176732313
1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155560134
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
1-[2-[[2-(1-methylimidazol-2-yl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 173282678
1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155524811
1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155526834
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904523
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
1-[2-[(E)-quinolin-4-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155531905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 155549568) is 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is ITAROYDDSYQUPB-RRHSQXQGSA-N. The full InChI is InChI=1S/C20H20ClFN2O3.ClH/c21-19-11-16(22)5-6-18(19)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);1H/b23-12+;.
What are the key properties of 1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 427.30 g/mol, XLogP of 4.32, 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-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 155549568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).