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54593-31-6 molecular structure
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2-(6-oxopiperidin-2-yl)-2-phenylacetic acid

ChemBase ID: 177566
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C1(=O)CCCC(N1)C(c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccccc1)C1CCCC(=O)N1
InChI:
InChI=1S/C13H15NO3/c15-11-8-4-7-10(14-11)12(13(16)17)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,14,15)(H,16,17)
InChIKey:
YMVXGJVBWQZTTL-UHFFFAOYSA-N

Cite this record

CBID:177566 http://www.chembase.cn/molecule-177566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-oxopiperidin-2-yl)-2-phenylacetic acid
IUPAC Traditional name
(6-oxopiperidin-2-yl)(phenyl)acetic acid
Synonyms
(R*,R*)-6-Oxo-α-phenyl-2-piperidineacetic Acid
(R*,R*)-(+/-)-6-Oxo-α-phenyl-2-piperidineacetic Acid
DL-threo-Ritalinic Acid Lactam(Mixture of Diastereomers)
CAS Number
54593-31-6
PubChem SID
164233476
PubChem CID
69518957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R533115 external link Add to cart
PubChem 69518957 external link
Data Source Data ID Price
TRC
R533115 external link Add to cart Please log in.
Data Source Data ID
PubChem 69518957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3359494  H Acceptors
H Donor LogD (pH = 5.5) 0.12553598 
LogD (pH = 7.4) -1.6200204  Log P 1.3165127 
Molar Refractivity 61.9826 cm3 Polarizability 24.223932 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - R533115 external link
A metabolite of Ritalinic Acid (R533100).

REFERENCES

REFERENCES

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  • • Faraj, B.A., et al.: J. Pharmacol. Exp. Therap., 191, 535 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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