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80543-39-1 molecular structure
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tert-butyl N-[(1S,2S)-2-hydroxy-1-(methoxycarbamoyl)propyl]carbamate

ChemBase ID: 170780
Molecular Formular: C10H20N2O5
Molecular Mass: 248.2762
Monoisotopic Mass: 248.13722175
SMILES and InChIs

SMILES:
[C@@H]([C@@H](O)C)(NC(=O)OC(C)(C)C)C(=O)NOC
Canonical SMILES:
CONC(=O)[C@H]([C@@H](O)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O5/c1-6(13)7(8(14)12-16-5)11-9(15)17-10(2,3)4/h6-7,13H,1-5H3,(H,11,15)(H,12,14)/t6-,7-/m0/s1
InChIKey:
UEBVZIJDUYDSQF-BQBZGAKWSA-N

Cite this record

CBID:170780 http://www.chembase.cn/molecule-170780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S,2S)-2-hydroxy-1-(methoxycarbamoyl)propyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S,2S)-2-hydroxy-1-(methoxycarbamoyl)propyl]carbamate
Synonyms
[S-(R*,R*)]-[2-Hydroxy-1-[(methoxyamino)carbonyl]propyl]-carbamic Acid 1,1-Dimethylethyl Ester
CAS Number
80543-39-1
PubChem SID
164226690
PubChem CID
18598710

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H946520 external link Add to cart
PubChem 18598710 external link
Data Source Data ID Price
TRC
H946520 external link Add to cart Please log in.
Data Source Data ID
PubChem 18598710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.678307  H Acceptors
H Donor LogD (pH = 5.5) -0.7871711 
LogD (pH = 7.4) -1.0857122  Log P -0.1491125 
Molar Refractivity 59.4019 cm3 Polarizability 23.721674 Å3
Polar Surface Area 96.89 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
Methanol expand Show data source
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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