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685508-28-5 molecular structure
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(1S,2R)-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid

ChemBase ID: 65267
Molecular Formular: C13H15NO4
Molecular Mass: 249.2625
Monoisotopic Mass: 249.10010797
SMILES and InChIs

SMILES:
[C@H]1(CC[C@@H]1C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C13H15NO4/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16)/t10-,11+/m0/s1
InChIKey:
ZNRUEEQIUVKKBL-WDEREUQCSA-N

Cite this record

CBID:65267 http://www.chembase.cn/molecule-65267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
IUPAC Traditional name
(1S,2R)-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
Synonyms
cis-2-Benzyloxycarbonylaminocyclobutane-carboxylic acid
CAS Number
685508-28-5
MDL Number
MFCD03844615
PubChem SID
162031006
PubChem CID
24720913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 24720913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0529404  H Acceptors
H Donor LogD (pH = 5.5) 0.36721164 
LogD (pH = 7.4) -1.3019847  Log P 1.8259372 
Molar Refractivity 63.4969 cm3 Polarizability 24.946846 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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