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167421-83-2 molecular structure
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tert-butyl N-[(2R)-1-phenylpropan-2-yl]carbamate

ChemBase ID: 162537
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
c1(C[C@@H](C)NC(=O)OC(C)(C)C)ccccc1
Canonical SMILES:
C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H21NO2/c1-11(10-12-8-6-5-7-9-12)15-13(16)17-14(2,3)4/h5-9,11H,10H2,1-4H3,(H,15,16)/t11-/m1/s1
InChIKey:
NTQSCEHKRVIYNR-LLVKDONJSA-N

Cite this record

CBID:162537 http://www.chembase.cn/molecule-162537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2R)-1-phenylpropan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2R)-1-phenylpropan-2-yl]carbamate
Synonyms
N-[(1R)-1-Methyl-2-phenylethyl]carbamic Acid 1,1-Dimethylethyl Ester
(R)-(1-methyl-2-phenylethyl)carbamic Acid 1,1-Dimethylethyl Ester
N-Boc (R)-Amphetamine
CAS Number
167421-83-2
PubChem SID
162256672
PubChem CID
14941774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B621275 external link Add to cart
PubChem 14941774 external link
Data Source Data ID Price
TRC
B621275 external link Add to cart Please log in.
Data Source Data ID
PubChem 14941774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.351711  H Acceptors
H Donor LogD (pH = 5.5) 3.2963479 
LogD (pH = 7.4) 3.2963479  Log P 3.2963479 
Molar Refractivity 68.5782 cm3 Polarizability 26.9605 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B621275 external link
Protected (R)-Amphetamine.

REFERENCES

REFERENCES

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  • • Wiesner, J., et al.: Bioorg. Med. Chem. Lett., 13, 1539 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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