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261896-35-9 molecular structure
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4,4-dimethylpyrrolidine-3-carboxylic acid

ChemBase ID: 52643
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
N1CC(C(C1)(C)C)C(=O)O
Canonical SMILES:
OC(=O)C1CNCC1(C)C
InChI:
InChI=1S/C7H13NO2/c1-7(2)4-8-3-5(7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKey:
FWOHOVIXBANHEB-UHFFFAOYSA-N

Cite this record

CBID:52643 http://www.chembase.cn/molecule-52643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
4,4-dimethylpyrrolidine-3-carboxylic acid
Synonyms
4,4-Dimethylpyrrolidine-3-carboxylic acid
CAS Number
261896-35-9
MDL Number
MFCD05662927
PubChem SID
162057406
PubChem CID
5103410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 5103410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.844678  H Acceptors
H Donor LogD (pH = 5.5) -2.144796 
LogD (pH = 7.4) -2.1370835  Log P -2.1371925 
Molar Refractivity 37.19 cm3 Polarizability 14.9515705 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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