Home > Compound List > Compound details
369403-08-7 molecular structure
click picture or here to close

1-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylic acid

ChemBase ID: 53456
Molecular Formular: C12H21NO5
Molecular Mass: 259.29884
Monoisotopic Mass: 259.14197278
SMILES and InChIs

SMILES:
C1(NC(=O)OC(C)(C)C)(CCC(CC1)O)C(=O)O
Canonical SMILES:
OC1CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h8,14H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKey:
DRBVVUBYEBFRKS-UHFFFAOYSA-N

Cite this record

CBID:53456 http://www.chembase.cn/molecule-53456.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylic acid
IUPAC Traditional name
1-[(tert-butoxycarbonyl)amino]-4-hydroxycyclohexane-1-carboxylic acid
Synonyms
1-{[(tert-Butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylic acid
1-[(tert-Butoxycarbonyl)amino]-4-hydroxycyclohexane-1-carboxylic acid
1-Amino-4-hydroxycylclohexane-1-carboxylic acid, N-BOC protected
CAS Number
369403-08-7
MDL Number
MFCD02683153
PubChem SID
162058219
PubChem CID
2734594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9185646  H Acceptors
H Donor LogD (pH = 5.5) -0.6024857 
LogD (pH = 7.4) -2.2185802  Log P 0.985321 
Molar Refractivity 63.5999 cm3 Polarizability 25.256908 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle