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114857-00-0 molecular structure
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tert-butyl N-(1-oxopropan-2-yl)carbamate

ChemBase ID: 288848
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
CC(NC(=O)OC(C)(C)C)C=O
Canonical SMILES:
O=CC(NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)
InChIKey:
OEQRZPWMXXJEKU-UHFFFAOYSA-N

Cite this record

CBID:288848 http://www.chembase.cn/molecule-288848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-oxopropan-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(1-oxopropan-2-yl)carbamate
Synonyms
tert-Butyl (1-oxopropan-2-yl)carbamate
CAS Number
114857-00-0
PubChem SID
180674379
PubChem CID
545705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD212832 Please log in.
Data Source Data ID
PubChem 545705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.875046  H Acceptors
H Donor LogD (pH = 5.5) 0.7547698 
LogD (pH = 7.4) 0.7547697  Log P 0.7547698 
Molar Refractivity 44.4449 cm3 Polarizability 17.487404 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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