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MFCD08445142 molecular structure
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1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid

ChemBase ID: 72247
Molecular Formular: C11H19NO3
Molecular Mass: 213.27346
Monoisotopic Mass: 213.13649347
SMILES and InChIs

SMILES:
N1(C(=O)C(C)(C)C)CC(C(=O)O)CCC1
Canonical SMILES:
OC(=O)C1CCCN(C1)C(=O)C(C)(C)C
InChI:
InChI=1S/C11H19NO3/c1-11(2,3)10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey:
UPRYOSPWSCDFEL-UHFFFAOYSA-N

Cite this record

CBID:72247 http://www.chembase.cn/molecule-72247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid
IUPAC Traditional name
1-(2,2-dimethylpropanoyl)piperidine-3-carboxylic acid
Synonyms
1-(2,2-Dimethylpropanoyl)piperidine-3-carboxylic acid
MDL Number
MFCD08445142
PubChem SID
162037337
PubChem CID
16228559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16228559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6359334  H Acceptors
H Donor LogD (pH = 5.5) 0.5268028 
LogD (pH = 7.4) -1.2504213  Log P 1.4456184 
Molar Refractivity 56.1896 cm3 Polarizability 22.019754 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
0.775 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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