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

C23H28ClNO3 — CID 45261661

IUPAC(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C23H27NO3.ClH/c1-18-8-5-6-12-21(18)22(19-9-3-2-4-10-19)17-27-15-14-24-13-7-11-20(16-24)23(25)26;/h2-6,8-10,12,17,20H,7,11,13-16H2,1H3,(H,25,26);1H/b22-17+;/t20-;/m1./s1
InChIKeyATFLEPYQURZBKI-NSMVVPSZSA-N
MW401.93 g/mol
LogP4.62
Rot. Bonds7

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

(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261661) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261661
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C23H27NO3.ClH/c1-18-8-5-6-12-21(18)22(19-9-3-2-4-10-19)17-27-15-14-24-13-7-11-20(16-24)23(25)26;/h2-6,8-10,12,17,20H,7,11,13-16H2,1H3,(H,25,26);1H/b22-17+;/t20-;/m1./s1
InChIKeyATFLEPYQURZBKI-NSMVVPSZSA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.62
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

(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 70228302
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 11797532
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54282670
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261661) is (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl.
What is the InChIKey of (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is ATFLEPYQURZBKI-NSMVVPSZSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c1-18-8-5-6-12-21(18)22(19-9-3-2-4-10-19)17-27-15-14-24-13-7-11-20(16-24)23(25)26;/h2-6,8-10,12,17,20H,7,11,13-16H2,1H3,(H,25,26);1H/b22-17+;/t20-;/m1./s1.
What are the key properties of (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 401.93 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).