(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C22H25Cl2NO3 — CID 45261651

IUPAC(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCO/C=C(\c2ccccc2)c2ccccc2Cl)C1
InChIInChI=1S/C22H24ClNO3.ClH/c23-21-11-5-4-10-19(21)20(17-7-2-1-3-8-17)16-27-14-13-24-12-6-9-18(15-24)22(25)26;/h1-5,7-8,10-11,16,18H,6,9,12-15H2,(H,25,26);1H/b20-16+;/t18-;/m1./s1
InChIKeyUZAHFHRMZXYWKD-FYFNNHFCSA-N
MW422.35 g/mol
LogP4.96
Rot. Bonds7

About (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261651) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261651
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCO/C=C(\c2ccccc2)c2ccccc2Cl)C1
InChIInChI=1S/C22H24ClNO3.ClH/c23-21-11-5-4-10-19(21)20(17-7-2-1-3-8-17)16-27-14-13-24-12-6-9-18(15-24)22(25)26;/h1-5,7-8,10-11,16,18H,6,9,12-15H2,(H,25,26);1H/b20-16+;/t18-;/m1./s1
InChIKeyUZAHFHRMZXYWKD-FYFNNHFCSA-N
XLogP4.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261651) is (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCO/C=C(\c2ccccc2)c2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is UZAHFHRMZXYWKD-FYFNNHFCSA-N. The full InChI is InChI=1S/C22H24ClNO3.ClH/c23-21-11-5-4-10-19(21)20(17-7-2-1-3-8-17)16-27-14-13-24-12-6-9-18(15-24)22(25)26;/h1-5,7-8,10-11,16,18H,6,9,12-15H2,(H,25,26);1H/b20-16+;/t18-;/m1./s1.
What are the key properties of (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 422.35 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(E)-2-(2-chlorophenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).