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91691-00-8 molecular structure
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3-(dimethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

ChemBase ID: 312404
Molecular Formular: C12H21NO3
Molecular Mass: 227.30004
Monoisotopic Mass: 227.15214354
SMILES and InChIs

SMILES:
C1(C(C(=O)O)(CCC1C(=O)N(C)C)C)(C)C
Canonical SMILES:
CN(C(=O)C1CCC(C1(C)C)(C)C(=O)O)C
InChI:
InChI=1S/C12H21NO3/c1-11(2)8(9(14)13(4)5)6-7-12(11,3)10(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKey:
RCADQIRMKGJSHI-UHFFFAOYSA-N

Cite this record

CBID:312404 http://www.chembase.cn/molecule-312404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dimethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
IUPAC Traditional name
3-(dimethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
Synonyms
3-[(dimethylamino)carbonyl]-1,2,2-trimethylcyclopentanecarboxylic acid
CAS Number
91691-00-8
MDL Number
MFCD03444572

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 9071018 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.551721  LogD (pH = 7.4) -1.2259368 
Log P 1.4518224  Molar Refractivity 60.6251 cm3
Polarizability 23.85177 Å3 Polar Surface Area 57.61 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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