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333985-79-8 molecular structure
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1-(dimethylcarbamoyl)piperidine-4-carboxylic acid

ChemBase ID: 37716
Molecular Formular: C9H16N2O3
Molecular Mass: 200.23494
Monoisotopic Mass: 200.11609238
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)O)CC1)N(C)C
Canonical SMILES:
CN(C(=O)N1CCC(CC1)C(=O)O)C
InChI:
InChI=1S/C9H16N2O3/c1-10(2)9(14)11-5-3-7(4-6-11)8(12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKey:
FRBBOXGMTKVHBW-UHFFFAOYSA-N

Cite this record

CBID:37716 http://www.chembase.cn/molecule-37716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dimethylcarbamoyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(dimethylcarbamoyl)piperidine-4-carboxylic acid
Synonyms
1-[(Dimethylamino)carbonyl]piperidine-4-carboxylic acid
1-[(dimethylamino)carbonyl]-4-piperidinecarboxylic acid
CAS Number
333985-79-8
MDL Number
MFCD03830325
PubChem SID
161001023
PubChem CID
5076474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5076474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.515773  H Acceptors
H Donor LogD (pH = 5.5) -1.4218619 
LogD (pH = 7.4) -3.192203  Log P -0.39601895 
Molar Refractivity 51.1113 cm3 Polarizability 19.524504 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146 - 148°C expand Show data source
Hydrophobicity(logP)
-0.27 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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