(3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C23H26Cl3NO3 — CID 45262057

IUPAC(3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25Cl2NO3.ClH/c24-20-7-3-17(4-8-20)22(18-5-9-21(25)10-6-18)11-14-29-15-13-26-12-1-2-19(16-26)23(27)28;/h3-11,19H,1-2,12-16H2,(H,27,28);1H/t19-;/m1./s1
InChIKeyUVEVGEMNJRVUDN-FSRHSHDFSA-N
MW470.82 g/mol
LogP5.66
Rot. Bonds8

About (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45262057) has the molecular formula C23H26Cl3NO3 and a molecular weight of 470.82 g/mol. Its IUPAC name is (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45262057
Molecular FormulaC23H26Cl3NO3
Molecular Weight470.82 g/mol
Exact Mass469.10
IUPAC Name(3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25Cl2NO3.ClH/c24-20-7-3-17(4-8-20)22(18-5-9-21(25)10-6-18)11-14-29-15-13-26-12-1-2-19(16-26)23(27)28;/h3-11,19H,1-2,12-16H2,(H,27,28);1H/t19-;/m1./s1
InChIKeyUVEVGEMNJRVUDN-FSRHSHDFSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.82
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{2-[Bis(4-chlorophenyl)methoxy]ethyl}-3-piperidinecarboxylic acid hydrochloride
CID 14306372
(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
(3R)-1-[2-[2,2-bis(2-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261620
(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
(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45262118
(3R)-1-[2-[2,2-bis(3-chlorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264875
Z-(R)-1-[2-[[2-(2-Chlorophenyl)-2-phenylethenyl]oxy]-ethyl]-3-piperidine carboxylic acid hydrochloride
CID 45265040
(R)-N-(2-(3,3-Bis(2-Methylphenyl)-2-propen-1-yloxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45265069
Methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
CID 45265114
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 5-phenyl-pentyl ester
CID 11475055

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45262057) is (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is UVEVGEMNJRVUDN-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H25Cl2NO3.ClH/c24-20-7-3-17(4-8-20)22(18-5-9-21(25)10-6-18)11-14-29-15-13-26-12-1-2-19(16-26)23(27)28;/h3-11,19H,1-2,12-16H2,(H,27,28);1H/t19-;/m1./s1.
What are the key properties of (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 470.82 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3,3-bis(4-chlorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).