(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride

C23H28ClNO3 — CID 45262118

IUPAC(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-11,13,21H,7,12,14-18H2,(H,25,26);1H/t21-;/m1./s1
InChIKeyWWXHHBMCYYVJSF-ZMBIFBSDSA-N
MW401.93 g/mol
LogP4.35
Rot. Bonds8

About (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45262118) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45262118
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-11,13,21H,7,12,14-18H2,(H,25,26);1H/t21-;/m1./s1
InChIKeyWWXHHBMCYYVJSF-ZMBIFBSDSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45262118) is (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WWXHHBMCYYVJSF-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-11,13,21H,7,12,14-18H2,(H,25,26);1H/t21-;/m1./s1.
What are the key properties of (3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 401.93 g/mol, XLogP of 4.35, 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-diphenylprop-2-enoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).