Home > Compound List > Compound details
213475-52-6 molecular structure
click picture or here to close

tert-butyl (2S)-2-amino-2-cyclohexylacetate hydrochloride

ChemBase ID: 291983
Molecular Formular: C12H24ClNO2
Molecular Mass: 249.77746
Monoisotopic Mass: 249.14955669
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)[C@@H](N)C1CCCCC1.Cl
Canonical SMILES:
N[C@H](C(=O)OC(C)(C)C)C1CCCCC1.Cl
InChI:
InChI=1S/C12H23NO2.ClH/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9;/h9-10H,4-8,13H2,1-3H3;1H/t10-;/m0./s1
InChIKey:
IAOLQNWJPAWXBA-PPHPATTJSA-N

Cite this record

CBID:291983 http://www.chembase.cn/molecule-291983.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-2-amino-2-cyclohexylacetate hydrochloride
IUPAC Traditional name
tert-butyl (2S)-2-amino-2-cyclohexylacetate hydrochloride
Synonyms
(S)-tert-Butyl 2-amino-2-cyclohexylacetate hydrochloride
CAS Number
213475-52-6
MDL Number
MFCD00270480
PubChem SID
180677514
PubChem CID
56777185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD238701 Please log in.
Data Source Data ID
PubChem 56777185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.44816974  LogD (pH = 7.4) 2.0464616 
Log P 2.3786178  Molar Refractivity 60.0684 cm3
Polarizability 24.392563 Å3 Polar Surface Area 52.32 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

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