(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C26H34ClNO3 — CID 45261616

IUPAC(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC.Cl
InChIInChI=1S/C26H33NO3.ClH/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29;/h5-8,10-11,13-14,19,22H,3-4,9,12,15-18H2,1-2H3,(H,28,29);1H/t22-;/m1./s1
InChIKeyJQRAUYMPFWIRGZ-VZYDHVRKSA-N
MW444.02 g/mol
LogP5.44
Rot. Bonds9

About (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261616) has the molecular formula C26H34ClNO3 and a molecular weight of 444.02 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261616
Molecular FormulaC26H34ClNO3
Molecular Weight444.02 g/mol
Exact Mass443.22
IUPAC Name(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC.Cl
InChIInChI=1S/C26H33NO3.ClH/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29;/h5-8,10-11,13-14,19,22H,3-4,9,12,15-18H2,1-2H3,(H,28,29);1H/t22-;/m1./s1
InChIKeyJQRAUYMPFWIRGZ-VZYDHVRKSA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.44
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

Skf 89976
CID 92409
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
CID 6917797
(R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
(R)-1-(2-((2,2-Diphenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842617
(r)-n-(2-(3,3-Diphenyl-1-propyloxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842619
1-[2-(3,3-Diphenyl-propoxy)-ethyl]-piperidine-3-carboxylic acid; hydrochloride
CID 24842620
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
Z-(R)-1-(2-((2-(2-Methylphenyl)-2-phenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261615
(3R)-1-[2-[2,2-bis(2,4-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261618
(3R)-1-[2-[2,2-bis(2-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261620
Z-(R)-1-[2-[[2-(3-Fluorophenyl)-2-(2-methylphenyl) ethenyl]oxy]ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45261624

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261616) is (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is CCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC.Cl.
What is the InChIKey of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is JQRAUYMPFWIRGZ-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H33NO3.ClH/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29;/h5-8,10-11,13-14,19,22H,3-4,9,12,15-18H2,1-2H3,(H,28,29);1H/t22-;/m1./s1.
What are the key properties of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).