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

C22H24Cl3NO3 — CID 45264875

IUPAC(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIInChI=1S/C22H23Cl2NO3.ClH/c23-19-7-1-4-16(12-19)21(17-5-2-8-20(24)13-17)15-28-11-10-25-9-3-6-18(14-25)22(26)27;/h1-2,4-5,7-8,12-13,15,18H,3,6,9-11,14H2,(H,26,27);1H/t18-;/m1./s1
InChIKeyVGWDVIKKTYPNIO-GMUIIQOCSA-N
MW456.80 g/mol
LogP5.62
Rot. Bonds7

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

(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264875) has the molecular formula C22H24Cl3NO3 and a molecular weight of 456.80 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264875
Molecular FormulaC22H24Cl3NO3
Molecular Weight456.80 g/mol
Exact Mass455.08
IUPAC Name(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIInChI=1S/C22H23Cl2NO3.ClH/c23-19-7-1-4-16(12-19)21(17-5-2-8-20(24)13-17)15-28-11-10-25-9-3-6-18(14-25)22(26)27;/h1-2,4-5,7-8,12-13,15,18H,3,6,9-11,14H2,(H,26,27);1H/t18-;/m1./s1
InChIKeyVGWDVIKKTYPNIO-GMUIIQOCSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 55.62
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
(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
(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261601
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(2,4-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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264875) is (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VGWDVIKKTYPNIO-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H23Cl2NO3.ClH/c23-19-7-1-4-16(12-19)21(17-5-2-8-20(24)13-17)15-28-11-10-25-9-3-6-18(14-25)22(26)27;/h1-2,4-5,7-8,12-13,15,18H,3,6,9-11,14H2,(H,26,27);1H/t18-;/m1./s1.
What are the key properties of (3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 456.80 g/mol, XLogP of 5.62, 7 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(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).