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886363-69-5 molecular structure
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2-(4-oxopiperidin-1-yl)-2-phenylacetic acid

ChemBase ID: 801080
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
C(C(=O)O)(c1ccccc1)N1CCC(=O)CC1
Canonical SMILES:
OC(=O)C(c1ccccc1)N1CCC(=O)CC1
InChI:
InChI=1S/C13H15NO3/c15-11-6-8-14(9-7-11)12(13(16)17)10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,16,17)
InChIKey:
QCBIWGPSVRMWGK-UHFFFAOYSA-N

Cite this record

CBID:801080 http://www.chembase.cn/molecule-801080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-oxopiperidin-1-yl)-2-phenylacetic acid
IUPAC Traditional name
(4-oxopiperidin-1-yl)(phenyl)acetic acid
Synonyms
(4-Oxo-piperidin-1-yl)-phenyl-acetic acid
CAS Number
886363-69-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17350 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17350 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4291643  H Acceptors
H Donor LogD (pH = 5.5) -1.0388367 
LogD (pH = 7.4) -1.2915542  Log P -1.0350101 
Molar Refractivity 62.906 cm3 Polarizability 24.6036 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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