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141625-50-5 molecular structure
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tert-butyl N-[(1S)-2-cyano-1-phenylethyl]carbamate

ChemBase ID: 813856
Molecular Formular: C14H18N2O2
Molecular Mass: 246.30492
Monoisotopic Mass: 246.13682783
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H](CC#N)c1ccccc1
Canonical SMILES:
N#CC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKey:
SRJNUIQSUXHIRY-LBPRGKRZSA-N

Cite this record

CBID:813856 http://www.chembase.cn/molecule-813856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-2-cyano-1-phenylethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-2-cyano-1-phenylethyl]carbamate
Synonyms
(S)-tert-butyl 2-cyano-1-phenylethylcarbamate
CAS Number
141625-50-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35960 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35960 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.041972  H Acceptors
H Donor LogD (pH = 5.5) 2.4238236 
LogD (pH = 7.4) 2.4238148  Log P 2.4238236 
Molar Refractivity 68.8379 cm3 Polarizability 26.800106 Å3
Polar Surface Area 62.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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