ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate

C23H24F4N2O3 — CID 10719825

IUPACethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCO/N=C(\c2ccc(F)cc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C23H24F4N2O3/c1-2-31-23(30)15-4-3-9-29(14-15)10-11-32-28-22(18-7-5-17(25)13-21(18)27)19-12-16(24)6-8-20(19)26/h5-8,12-13,15H,2-4,9-11,14H2,1H3/b28-22+/t15-/m1/s1
InChIKeyIKHYUJXOQDAVJC-YPQZGQIKSA-N
MW452.45 g/mol
LogP4.29
Rot. Bonds8

About ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate (PubChem CID 10719825) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
PubChem CID10719825
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Nameethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCO/N=C(\c2ccc(F)cc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C23H24F4N2O3/c1-2-31-23(30)15-4-3-9-29(14-15)10-11-32-28-22(18-7-5-17(25)13-21(18)27)19-12-16(24)6-8-20(19)26/h5-8,12-13,15H,2-4,9-11,14H2,1H3/b28-22+/t15-/m1/s1
InChIKeyIKHYUJXOQDAVJC-YPQZGQIKSA-N
XLogP4.29
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10767316
ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 10838603
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 173282529
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate (CID 10719825) is ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCO/N=C(\c2ccc(F)cc2F)c2cc(F)ccc2F)C1.
What is the InChIKey of ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
The InChIKey is IKHYUJXOQDAVJC-YPQZGQIKSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c1-2-31-23(30)15-4-3-9-29(14-15)10-11-32-28-22(18-7-5-17(25)13-21(18)27)19-12-16(24)6-8-20(19)26/h5-8,12-13,15H,2-4,9-11,14H2,1H3/b28-22+/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 10719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).