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1119512-39-8 molecular structure
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3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

ChemBase ID: 799740
Molecular Formular: C11H17NO4
Molecular Mass: 227.25698
Monoisotopic Mass: 227.11575803
SMILES and InChIs

SMILES:
C12CN(CC1C2C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CC2C(C1)C2C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKey:
GYEQQDCMLKKYGG-UHFFFAOYSA-N

Cite this record

CBID:799740 http://www.chembase.cn/molecule-799740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
IUPAC Traditional name
3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
Synonyms
3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CAS Number
1119512-39-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14741 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14741 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3233223  H Acceptors
H Donor LogD (pH = 5.5) -0.6622391 
LogD (pH = 7.4) -2.4053833  Log P 0.5405077 
Molar Refractivity 56.0094 cm3 Polarizability 22.048151 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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