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1008773-79-2 molecular structure
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(1s,3s)-3-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid

ChemBase ID: 63273
Molecular Formular: C10H17NO4
Molecular Mass: 215.24628
Monoisotopic Mass: 215.11575803
SMILES and InChIs

SMILES:
C(=O)(OC(C)(C)C)N[C@H]1C[C@@H](C(=O)O)C1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1C[C@@H](C1)C(=O)O
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7-4-6(5-7)8(12)13/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-,7+
InChIKey:
KLCYDBAYYYVNFM-KNVOCYPGSA-N

Cite this record

CBID:63273 http://www.chembase.cn/molecule-63273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,3s)-3-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
IUPAC Traditional name
(1s,3s)-3-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
Synonyms
cis-3-(tert-Butoxycarbonylamino)cyclobutanecarboxylic acid
(cis)-3-[(tert-butoxycarbonyl)amino]cyclobutanecarboxylic acid
CAS Number
1008773-79-2
MDL Number
MFCD06657680
PubChem SID
162029012
PubChem CID
24720963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24720963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.406641  H Acceptors
H Donor LogD (pH = 5.5) -0.1259426 
LogD (pH = 7.4) -1.8833578  Log P 0.99951625 
Molar Refractivity 52.8439 cm3 Polarizability 20.932104 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.619 expand Show data source
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
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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