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109608-77-7 molecular structure
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tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate

ChemBase ID: 53050
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
C(=O)(NC(C)(C)C=O)OC(C)(C)C
Canonical SMILES:
O=CC(NC(=O)OC(C)(C)C)(C)C
InChI:
InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)10-9(4,5)6-11/h6H,1-5H3,(H,10,12)
InChIKey:
JXLSDCIHYQAXOA-UHFFFAOYSA-N

Cite this record

CBID:53050 http://www.chembase.cn/molecule-53050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate
Synonyms
tert-Butyl 2-formylpropan-2-ylcarbamate
tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate
tert-Butyl (1,1-dimethyl-2-oxoethyl)carbamate
CAS Number
109608-77-7
MDL Number
MFCD09751786
PubChem SID
162057813
PubChem CID
14578674

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.845614  H Acceptors
H Donor LogD (pH = 5.5) 1.1875358 
LogD (pH = 7.4) 1.1875355  Log P 1.1875358 
Molar Refractivity 49.1582 cm3 Polarizability 19.316612 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.615 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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