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91188-15-7 molecular structure
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tert-butyl N-(azetidin-3-ylmethyl)carbamate

ChemBase ID: 53254
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
C1(CNC1)CNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCC1CNC1
InChI:
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-7-4-10-5-7/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKey:
MOLUHRBHXXGWDP-UHFFFAOYSA-N

Cite this record

CBID:53254 http://www.chembase.cn/molecule-53254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(azetidin-3-ylmethyl)carbamate
tert-butyl N-[(azetidin-3-yl)methyl]carbamate
IUPAC Traditional name
tert-butyl N-(azetidin-3-ylmethyl)carbamate
Synonyms
tert-Butyl azetidin-3-ylmethylcarbamate
3-(Boc-Aminomethyl)azetidine
tert-Butyl [(azetidin-3-yl)methyl]carbamate
3-{[(tert-Butoxycarbonyl)amino]methyl}azetidine
3-{[(tert-Butoxycarbonyl)amino]methyl}azetane
3-(Aminomethyl)azetidine, 3-BOC protected
CAS Number
91188-15-7
MDL Number
MFCD01861760
PubChem SID
162058017
PubChem CID
15346872

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.680152  H Acceptors
H Donor LogD (pH = 5.5) -2.846547 
LogD (pH = 7.4) -2.3759017  Log P 0.384496 
Molar Refractivity 50.1046 cm3 Polarizability 20.017399 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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