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851764-85-7 molecular structure
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ethyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate hydrochloride

ChemBase ID: 168746
Molecular Formular: C15H22ClNO2
Molecular Mass: 283.79368
Monoisotopic Mass: 283.13390663
SMILES and InChIs

SMILES:
C1CC[C@H](NC1)[C@@H](C(=O)OCC)c1ccccc1.Cl
Canonical SMILES:
CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChI:
InChI=1S/C15H21NO2.ClH/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13;/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3;1H/t13-,14-;/m0./s1
InChIKey:
ZNSNAOXTBUHNKX-IODNYQNNSA-N

Cite this record

CBID:168746 http://www.chembase.cn/molecule-168746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate hydrochloride
IUPAC Traditional name
ethyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate hydrochloride
Synonyms
(αS,2S)-α-Phenyl-2-piperidineacetic Acid Ethyl Ester Hydrochloride
L-threo-Ethylphenidate Hydrochloride
(αR,2R)-rel-α-Phenyl-2-piperidineacetic Acid Ethyl Ester Hydrochloride
rac-threo-Ethylphenidate Hydrochloride
CAS Number
851764-85-7
214149-46-9
PubChem SID
162262878
PubChem CID
11358065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11358065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4690254  LogD (pH = 7.4) 0.9261061 
Log P 2.611743  Molar Refractivity 71.4768 cm3
Polarizability 28.465498 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E925630 external link
The threo isomer of Ethylphenidate, a metabolite of Methylphenidate (M325680). threo-Ethylphenidate is formed by metabolic transesterification of Methylphenidate and ethanol.
Toronto Research Chemicals - E925636 external link
The L-threo isomer of Ethylphenidate, a metabolite of Methylphenidate (M325680). L-threo-Ethylphenidate is formed by metabolic transesterification of Methylphenidate and ethanol.

REFERENCES

REFERENCES

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  • • Froimowitz, M. et al.: Struct. Chem., 9, 295 (1998)
  • • Froimowitz, M. et al.: Struct. Chem., 9, 295 (1998)
  • • Patrick, K. et al.: J. Med. Chem., 48, 2876 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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