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

C23H30ClNO3 — CID 24842619

IUPAC(3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H29NO3.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;/h1-6,8-11,21-22H,7,12-18H2,(H,25,26);1H/t21-;/m1./s1
InChIKeyAJISSLAWYYNFPB-ZMBIFBSDSA-N
MW403.95 g/mol
LogP4.44
Rot. Bonds9

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

(3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 24842619) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID24842619
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name(3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H29NO3.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;/h1-6,8-11,21-22H,7,12-18H2,(H,25,26);1H/t21-;/m1./s1
InChIKeyAJISSLAWYYNFPB-ZMBIFBSDSA-N
XLogP4.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.44
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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Related Compounds

Piperidolate Hydrochloride
CID 8520
Skf 89976
CID 92409
5-Morpholin-4-yl-5-oxo-3-phenylpentanoic acid
CID 2812803
Pituxate
CID 65810
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
Ethyl 1-(4-biphenylylmethyl)-3-piperidinecarboxylate
CID 2838654
Ethyl 1-(2-phenylethyl)-3-piperidinecarboxylate
CID 2845965
methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
CID 10710016
1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
CID 6917797
(R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
1-(4,4-Diphenyl-but-3-enyl)-4-hydroxy-piperidine-3-carboxylic acid
CID 10405703
1-(2-Benzhydrylideneaminooxy-ethyl)-piperidine-3-carboxylic acid; hydrochloride
CID 10810342

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 24842619) is (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is AJISSLAWYYNFPB-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H29NO3.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;/h1-6,8-11,21-22H,7,12-18H2,(H,25,26);1H/t21-;/m1./s1.
What are the key properties of (3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-(3,3-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 4.44, 9 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-diphenylpropoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 24842619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).