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130369-36-7 molecular structure
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benzyl N-(3-oxocyclobutyl)carbamate

ChemBase ID: 69077
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
C(=O)(NC1CC(=O)C1)OCc1ccccc1
Canonical SMILES:
O=C(NC1CC(=O)C1)OCc1ccccc1
InChI:
InChI=1S/C12H13NO3/c14-11-6-10(7-11)13-12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)
InChIKey:
PSAMWNBBHLUISE-UHFFFAOYSA-N

Cite this record

CBID:69077 http://www.chembase.cn/molecule-69077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-(3-oxocyclobutyl)carbamate
IUPAC Traditional name
benzyl N-(3-oxocyclobutyl)carbamate
Synonyms
N-(Benzyloxycarbonyl)-3-amino-1-cyclobutanone
Benzyl 3-oxocyclobutylcarbamate
CAS Number
130369-36-7
MDL Number
MFCD13152267
PubChem SID
162034806
PubChem CID
19794323

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.366971  H Acceptors
H Donor LogD (pH = 5.5) 1.5798824 
LogD (pH = 7.4) 1.5798824  Log P 1.5798824 
Molar Refractivity 57.7444 cm3 Polarizability 22.634409 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
80-82°C 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
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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