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154748-49-9 molecular structure
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tert-butyl N-(3-oxocyclobutyl)carbamate

ChemBase ID: 44843
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
C(=O)(NC1CC(=O)C1)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC1CC(=O)C1
InChI:
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-7(11)5-6/h6H,4-5H2,1-3H3,(H,10,12)
InChIKey:
FNHPTFKSPUTESA-UHFFFAOYSA-N

Cite this record

CBID:44843 http://www.chembase.cn/molecule-44843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-oxocyclobutyl)carbamate
IUPAC Traditional name
tert-butyl N-(3-oxocyclobutyl)carbamate
Synonyms
tert-butyl (3-oxocyclobutyl)carbamate
(3-Oxo-cyclobutyl)-carbamic acid tert-butyl ester
tert-Butyl 3-oxocyclobutylcarbamate
tert-butyl N-(3-oxocyclobutyl)carbamate
CAS Number
154748-49-9
MDL Number
MFCD09751872
PubChem SID
162049606
PubChem CID
23374584

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.520852  H Acceptors
H Donor LogD (pH = 5.5) 0.90936893 
LogD (pH = 7.4) 0.9093689  Log P 0.90936893 
Molar Refractivity 46.9374 cm3 Polarizability 18.603695 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Pale yellow crystal expand Show data source
Melting Point
120-122°C expand Show data source
Hydrophobicity(logP)
1.173 expand Show data source
Storage Warning
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
min 97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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