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477312-85-9 molecular structure
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tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate

ChemBase ID: 797935
Molecular Formular: C13H18BrNO2
Molecular Mass: 300.19152
Monoisotopic Mass: 299.05209082
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H](C)c1cc(ccc1)Br
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](c1cccc(c1)Br)C
InChI:
InChI=1S/C13H18BrNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKey:
WWNQMGYJYMXOEU-VIFPVBQESA-N

Cite this record

CBID:797935 http://www.chembase.cn/molecule-797935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate
Synonyms
(S)-tert-butyl 1-(3-bromophenyl)ethylcarbamate
CAS Number
477312-85-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10070 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10070 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.530022  H Acceptors
H Donor LogD (pH = 5.5) 3.7764392 
LogD (pH = 7.4) 3.776439  Log P 3.7764392 
Molar Refractivity 71.446 cm3 Polarizability 27.888979 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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