Home > Compound List > Compound details
87694-50-6 molecular structure
click picture or here to close

tert-butyl N-[(1S)-1-[(methoxymethyl)carbamoyl]-3-methylbutyl]carbamate

ChemBase ID: 796127
Molecular Formular: C13H26N2O4
Molecular Mass: 274.35654
Monoisotopic Mass: 274.18925732
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@H](C(=O)NCOC)CC(C)C
Canonical SMILES:
COCNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
InChI:
InChI=1S/C13H26N2O4/c1-9(2)7-10(11(16)14-8-18-6)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKey:
QITBKOUSMJIKRJ-JTQLQIEISA-N

Cite this record

CBID:796127 http://www.chembase.cn/molecule-796127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-1-[(methoxymethyl)carbamoyl]-3-methylbutyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-1-(methoxymethylcarbamoyl)-3-methylbutyl]carbamate
Synonyms
(S)-tert-Butyl (1-((MethoxyMethyl)aMino)-4-Methyl-1-oxopentan-2-yl)carbaMate
CAS Number
87694-50-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1569 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1569 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.400385  H Acceptors
H Donor LogD (pH = 5.5) 1.6473551 
LogD (pH = 7.4) 1.6473513  Log P 1.6473551 
Molar Refractivity 71.6158 cm3 Polarizability 28.524864 Å3
Polar Surface Area 76.66 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle