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1145-81-9 molecular structure
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ethyl 2-{[(benzyloxy)carbonyl]amino}acetate

ChemBase ID: 294719
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
O=C(OCC)CNC(=O)OCc1ccccc1
Canonical SMILES:
CCOC(=O)CNC(=O)OCc1ccccc1
InChI:
InChI=1S/C12H15NO4/c1-2-16-11(14)8-13-12(15)17-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
InChIKey:
HAIHOTOFCDNWDA-UHFFFAOYSA-N

Cite this record

CBID:294719 http://www.chembase.cn/molecule-294719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{[(benzyloxy)carbonyl]amino}acetate
IUPAC Traditional name
ethyl 2-{[(benzyloxy)carbonyl]amino}acetate
Synonyms
Ethyl 2-(((benzyloxy)carbonyl)amino)acetate
CAS Number
1145-81-9
PubChem SID
180680250
PubChem CID
14366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD218188 Please log in.
Data Source Data ID
PubChem 14366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.401475  H Acceptors
H Donor LogD (pH = 5.5) 1.5178373 
LogD (pH = 7.4) 1.5178369  Log P 1.5178373 
Molar Refractivity 61.2011 cm3 Polarizability 24.074791 Å3
Polar Surface Area 64.63 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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