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368866-32-4 molecular structure
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methyl (2S)-2-amino-2-(oxan-4-yl)acetate

ChemBase ID: 810253
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
[C@@H](C(=O)OC)(C1CCOCC1)N
Canonical SMILES:
COC(=O)[C@H](C1CCOCC1)N
InChI:
InChI=1S/C8H15NO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h6-7H,2-5,9H2,1H3/t7-/m0/s1
InChIKey:
GLXVKVOENRRZDF-ZETCQYMHSA-N

Cite this record

CBID:810253 http://www.chembase.cn/molecule-810253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-2-(oxan-4-yl)acetate
IUPAC Traditional name
methyl (2S)-2-amino-2-(oxan-4-yl)acetate
Synonyms
(S)-AMINO-(TETRAHYDRO-PYRAN-4-YL)-ACETIC ACID METHYL ESTER
CAS Number
368866-32-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28578 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28578 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2945497  LogD (pH = 7.4) -0.69780993 
Log P -0.36783838  Molar Refractivity 43.8113 cm3
Polarizability 17.755844 Å3 Polar Surface Area 61.55 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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