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381665-66-3 molecular structure
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3-tert-butylpyrrolidine

ChemBase ID: 117151
Molecular Formular: C8H17N
Molecular Mass: 127.22728
Monoisotopic Mass: 127.13609955
SMILES and InChIs

SMILES:
C(C1CNCC1)(C)(C)C
Canonical SMILES:
CC(C1CNCC1)(C)C
InChI:
InChI=1S/C8H17N/c1-8(2,3)7-4-5-9-6-7/h7,9H,4-6H2,1-3H3
InChIKey:
LMVHALAYUBESJG-UHFFFAOYSA-N

Cite this record

CBID:117151 http://www.chembase.cn/molecule-117151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butylpyrrolidine
IUPAC Traditional name
3-tert-butylpyrrolidine
Synonyms
3-tert-butylpyrrolidine
CAS Number
381665-66-3
MDL Number
MFCD13192713
PubChem SID
162101949
PubChem CID
23560870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2147-1082 external link Add to cart Please log in.
Data Source Data ID
PubChem 23560870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6315866  LogD (pH = 7.4) -1.56569 
Log P 1.6095268  Molar Refractivity 40.3307 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)
Partition Coefficient
1.988 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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