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MFCD02663410 molecular structure
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2-tert-butylpyrrolidine

ChemBase ID: 270596
Molecular Formular: C8H17N
Molecular Mass: 127.22728
Monoisotopic Mass: 127.13609955
SMILES and InChIs

SMILES:
N1C(C(C)(C)C)CCC1
Canonical SMILES:
CC(C1CCCN1)(C)C
InChI:
InChI=1S/C8H17N/c1-8(2,3)7-5-4-6-9-7/h7,9H,4-6H2,1-3H3
InChIKey:
IQJZUYFOSMJZSV-UHFFFAOYSA-N

Cite this record

CBID:270596 http://www.chembase.cn/molecule-270596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butylpyrrolidine
IUPAC Traditional name
2-tert-butylpyrrolidine
Synonyms
2-tert-butylpyrrolidine
MDL Number
MFCD02663410
PubChem SID
164326506
PubChem CID
4331746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69584 external link Add to cart Please log in.
Data Source Data ID
PubChem 4331746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3463552  LogD (pH = 7.4) -1.2963507 
Log P 1.8949901  Molar Refractivity 40.0469 cm3
Polarizability 16.292534 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.222 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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