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773865-07-9 molecular structure
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1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 57303
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)CC(C)C
Canonical SMILES:
CC(CN1CC(CC1=O)C(=O)O)C
InChI:
InChI=1S/C9H15NO3/c1-6(2)4-10-5-7(9(12)13)3-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKey:
YWZWNDCJUFFVLP-UHFFFAOYSA-N

Cite this record

CBID:57303 http://www.chembase.cn/molecule-57303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-Isobutyl-5-oxopyrrolidine-3-carboxylic acid
CAS Number
773865-07-9
MDL Number
MFCD04989714
PubChem SID
162062066
PubChem CID
4777942

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 46.9847 cm3 Polarizability 18.36294 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.490431 
H Acceptors H Donor
LogD (pH = 5.5) -0.7817705  LogD (pH = 7.4) -2.5496829 
Log P 0.26702192 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85°C expand Show data source
Hydrophobicity(logP)
1.351 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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