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566154-69-6 molecular structure
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1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 101593
Molecular Formular: C14H15NO3
Molecular Mass: 245.2738
Monoisotopic Mass: 245.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)C1Cc2c(C1)cccc2
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C14H15NO3/c16-13-7-11(14(17)18)8-15(13)12-5-9-3-1-2-4-10(9)6-12/h1-4,11-12H,5-8H2,(H,17,18)
InChIKey:
RDZZYCFISJESTF-UHFFFAOYSA-N

Cite this record

CBID:101593 http://www.chembase.cn/molecule-101593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinecarboxylic acid
CAS Number
566154-69-6
MDL Number
MFCD03102211
PubChem SID
162087592
PubChem CID
2815643

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2815643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3206606  H Acceptors
H Donor LogD (pH = 5.5) -0.06972329 
LogD (pH = 7.4) -1.8123473  Log P 1.1355087 
Molar Refractivity 65.5879 cm3 Polarizability 25.33853 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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