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1199557-05-5 molecular structure
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tert-butyl N-[2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-yl]carbamate

ChemBase ID: 65827
Molecular Formular: C17H22BrNO4
Molecular Mass: 384.26488
Monoisotopic Mass: 383.07322019
SMILES and InChIs

SMILES:
c1c(ccc(c1)C1(NC(=O)OC(C)(C)C)CC2(C1)OCCO2)Br
Canonical SMILES:
O=C(NC1(CC2(C1)OCCO2)c1ccc(cc1)Br)OC(C)(C)C
InChI:
InChI=1S/C17H22BrNO4/c1-15(2,3)23-14(20)19-16(12-4-6-13(18)7-5-12)10-17(11-16)21-8-9-22-17/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKey:
LYIRVIKBEJEIMX-UHFFFAOYSA-N

Cite this record

CBID:65827 http://www.chembase.cn/molecule-65827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-yl]carbamate
Synonyms
tert-Butyl 2-(4-bromophenyl)-5,8-dioxaspiro-[3.4]octan-2-ylcarbamate
CAS Number
1199557-05-5
MDL Number
MFCD21648238
PubChem SID
162031566
PubChem CID
59161518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071192 external link Add to cart Please log in.
Data Source Data ID
PubChem 59161518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.01597  H Acceptors
H Donor LogD (pH = 5.5) 4.00719 
LogD (pH = 7.4) 4.0071893  Log P 4.00719 
Molar Refractivity 88.4848 cm3 Polarizability 35.263035 Å3
Polar Surface Area 56.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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