(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C23H27Cl2NO3 — CID 45261559

IUPAC(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl
InChIInChI=1S/C23H26ClNO3.ClH/c1-17-7-2-3-9-19(17)21(20-10-4-5-11-22(20)24)16-28-14-13-25-12-6-8-18(15-25)23(26)27;/h2-5,7,9-11,16,18H,6,8,12-15H2,1H3,(H,26,27);1H/b21-16-;/t18-;/m1./s1
InChIKeyUCSIZCFLWCEIKJ-GNXXMFRDSA-N
MW436.38 g/mol
LogP5.27
Rot. Bonds7

About (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261559) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261559
Molecular FormulaC23H27Cl2NO3
Molecular Weight436.38 g/mol
Exact Mass435.14
IUPAC Name(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl
InChIInChI=1S/C23H26ClNO3.ClH/c1-17-7-2-3-9-19(17)21(20-10-4-5-11-22(20)24)16-28-14-13-25-12-6-8-18(15-25)23(26)27;/h2-5,7,9-11,16,18H,6,8,12-15H2,1H3,(H,26,27);1H/b21-16-;/t18-;/m1./s1
InChIKeyUCSIZCFLWCEIKJ-GNXXMFRDSA-N
XLogP5.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.27
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

(R)-1-(2-((2,2-Diphenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842617
(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
(R)-1-(2-((2,2-bis(2-Ethylphenyl)ethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261616
(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
(3R)-1-[2-[(Z)-[(2-chlorophenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261627
(3R)-1-[2-[2,2-bis(2-chloro-4-fluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261648
(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261651
E-(R)-1-[2-[[2-(3-Fluorophenyl)-2-(2-methylphenyl) ethenyl]oxy]ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45261653
E-(R)-1-(2-((2-(2-Methylphenyl)-2-phenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261661
(R)-N-(2-(3,3-Bis(4-Chlorophenyl)-2-propen-1-yloxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45262057

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261559) is (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl.
What is the InChIKey of (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is UCSIZCFLWCEIKJ-GNXXMFRDSA-N. The full InChI is InChI=1S/C23H26ClNO3.ClH/c1-17-7-2-3-9-19(17)21(20-10-4-5-11-22(20)24)16-28-14-13-25-12-6-8-18(15-25)23(26)27;/h2-5,7,9-11,16,18H,6,8,12-15H2,1H3,(H,26,27);1H/b21-16-;/t18-;/m1./s1.
What are the key properties of (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 436.38 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-2-(2-chlorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).