ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride

C26H32ClF2NO3 — CID 10528707

IUPACethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCOC=C(c2ccc(F)cc2C)c2ccc(F)cc2C)C1.[Cl-]
InChIInChI=1S/C26H31F2NO3.ClH/c1-4-32-26(30)20-6-5-11-29(16-20)12-13-31-17-25(23-9-7-21(27)14-18(23)2)24-10-8-22(28)15-19(24)3;/h7-10,14-15,17,20H,4-6,11-13,16H2,1-3H3;1H/t20-;/m1./s1
InChIKeyJDQQCWOAKHAADP-VEIFNGETSA-N
MW480.00 g/mol
LogP0.85
Rot. Bonds8

About ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride

ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride (PubChem CID 10528707) has the molecular formula C26H32ClF2NO3 and a molecular weight of 480.00 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
PubChem CID10528707
Molecular FormulaC26H32ClF2NO3
Molecular Weight480.00 g/mol
Exact Mass479.20
IUPAC Nameethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCOC=C(c2ccc(F)cc2C)c2ccc(F)cc2C)C1.[Cl-]
InChIInChI=1S/C26H31F2NO3.ClH/c1-4-32-26(30)20-6-5-11-29(16-20)12-13-31-17-25(23-9-7-21(27)14-18(23)2)24-10-8-22(28)15-19(24)3;/h7-10,14-15,17,20H,4-6,11-13,16H2,1-3H3;1H/t20-;/m1./s1
InChIKeyJDQQCWOAKHAADP-VEIFNGETSA-N
XLogP0.85
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.00
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
CID 10767315
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10767316
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853
ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
CID 139817250
1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10526608

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?
The IUPAC name of ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride (CID 10528707) is ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride.
What is the SMILES notation for ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?
The canonical SMILES for ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride is CCOC(=O)[C@@H]1CCC[NH+](CCOC=C(c2ccc(F)cc2C)c2ccc(F)cc2C)C1.[Cl-].
What is the InChIKey of ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?
The InChIKey is JDQQCWOAKHAADP-VEIFNGETSA-N. The full InChI is InChI=1S/C26H31F2NO3.ClH/c1-4-32-26(30)20-6-5-11-29(16-20)12-13-31-17-25(23-9-7-21(27)14-18(23)2)24-10-8-22(28)15-19(24)3;/h7-10,14-15,17,20H,4-6,11-13,16H2,1-3H3;1H/t20-;/m1./s1.
What are the key properties of ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride?
ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride has a molecular weight of 480.00 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 10528707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).