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162104805 molecular structure
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tert-butyl N-[1-(3-chlorophenyl)cyclobutyl]carbamate

ChemBase ID: 90670
Molecular Formular: C15H20ClNO2
Molecular Mass: 281.7778
Monoisotopic Mass: 281.11825657
SMILES and InChIs

SMILES:
N(C1(c2cc(ccc2)Cl)CCC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(NC1(CCC1)c1cccc(c1)Cl)OC(C)(C)C
InChI:
InChI=1S/C15H20ClNO2/c1-14(2,3)19-13(18)17-15(8-5-9-15)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,18)
InChIKey:
QFNKKQWKIFKYPO-UHFFFAOYSA-N

Cite this record

CBID:90670 http://www.chembase.cn/molecule-90670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[1-(3-chlorophenyl)cyclobutyl]carbamate
IUPAC Traditional name
tert-butyl N-[1-(3-chlorophenyl)cyclobutyl]carbamate
Synonyms
tert-Butyl [1-(3-chlorophenyl)cyclobut-1-yl]carbamate
1-[(tert-Butoxycarbonyl)amino]-1-(3-chlorophenyl)cyclobutane
1-(3-Chlorophenyl)cyclobutan-1-amine, N-BOC protected
PubChem SID
162104805
PubChem CID
53256948

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61235 external link Add to cart Please log in.
Data Source Data ID
PubChem 53256948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.337353  H Acceptors
H Donor LogD (pH = 5.5) 4.0290585 
LogD (pH = 7.4) 4.029058  Log P 4.0290585 
Molar Refractivity 75.911 cm3 Polarizability 29.9386 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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