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936940-46-4 molecular structure
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4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one

ChemBase ID: 116978
Molecular Formular: C8H14N2O
Molecular Mass: 154.20956
Monoisotopic Mass: 154.11061308
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)CN)C1CC1
Canonical SMILES:
NCC1CN(C(=O)C1)C1CC1
InChI:
InChI=1S/C8H14N2O/c9-4-6-3-8(11)10(5-6)7-1-2-7/h6-7H,1-5,9H2
InChIKey:
MSTPQGZGGMDGMH-UHFFFAOYSA-N

Cite this record

CBID:116978 http://www.chembase.cn/molecule-116978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one
IUPAC Traditional name
4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one
Synonyms
4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one
CAS Number
936940-46-4
MDL Number
MFCD09055283
PubChem SID
162101840
PubChem CID
45791059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.0359173  LogD (pH = 7.4) -3.3115828 
Log P -1.0273995  Molar Refractivity 42.3248 cm3
Polarizability 16.74643 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.626 expand Show data source
Hydrophobicity(logP)
-1.601 expand Show data source
Purity
95% expand Show data source
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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