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147636-33-7 molecular structure
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1-cyclopentanecarbonylpiperidine-4-carboxylic acid

ChemBase ID: 45870
Molecular Formular: C12H19NO3
Molecular Mass: 225.28416
Monoisotopic Mass: 225.13649347
SMILES and InChIs

SMILES:
N1(C(=O)C2CCCC2)CCC(C(=O)O)CC1
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)C1CCCC1
InChI:
InChI=1S/C12H19NO3/c14-11(9-3-1-2-4-9)13-7-5-10(6-8-13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKey:
GTMFMPSHKKRARN-UHFFFAOYSA-N

Cite this record

CBID:45870 http://www.chembase.cn/molecule-45870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopentanecarbonylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-cyclopentanecarbonylpiperidine-4-carboxylic acid
Synonyms
1-(cyclopentylcarbonyl)-4-piperidinecarboxylic acid
1-(Cyclopentylcarbonyl)-4-piperidine-carboxylic acid
CAS Number
147636-33-7
MDL Number
MFCD08443273
PubChem SID
162050633
PubChem CID
16770012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16770012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 23.135937 Å3 Polar Surface Area 57.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.560421  H Acceptors
H Donor LogD (pH = 5.5) 0.17336857 
LogD (pH = 7.4) -1.6004174  Log P 1.159108 
Molar Refractivity 59.2424 cm3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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