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53588-95-7 molecular structure
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tert-butyl N-(2-cyanoethyl)carbamate

ChemBase ID: 91881
Molecular Formular: C8H14N2O2
Molecular Mass: 170.20896
Monoisotopic Mass: 170.1055277
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)CCC#N
Canonical SMILES:
N#CCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4,6H2,1-3H3,(H,10,11)
InChIKey:
NORLFIHQJFOIGS-UHFFFAOYSA-N

Cite this record

CBID:91881 http://www.chembase.cn/molecule-91881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-cyanoethyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-cyanoethyl)carbamate
Synonyms
3-[(tert-Butoxycarbonyl)amino]propanenitrile
tert-Butyl (2-cyanoethyl)carbamate
tert-butyl N-(2-cyanoethyl)carbamate
CAS Number
53588-95-7
MDL Number
MFCD02180880
PubChem SID
162078579
PubChem CID
2735664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.881283  H Acceptors
H Donor LogD (pH = 5.5) 0.6395834 
LogD (pH = 7.4) 0.63958216  Log P 0.6395834 
Molar Refractivity 44.5551 cm3 Polarizability 17.248987 Å3
Polar Surface Area 62.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110°C/0.7mm expand Show data source
Hydrophobicity(logP)
0.787 expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
Purity
95% expand Show data source
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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