Home > Compound List > Compound details
233600-33-4 molecular structure
click picture or here to close

rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid

ChemBase ID: 804796
Molecular Formular: C12H19NO4
Molecular Mass: 241.28356
Monoisotopic Mass: 241.13140809
SMILES and InChIs

SMILES:
[C@@H]1([C@H](C=CCC1)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1C=CCC[C@H]1C(=O)O
InChI:
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKey:
QWRRLPZJKAWOFL-BDAKNGLRSA-N

Cite this record

CBID:804796 http://www.chembase.cn/molecule-804796.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
IUPAC Traditional name
rel-(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
Synonyms
CIS-2-TERT-BUTOXYCARBONYLAMINO-CYCLOHEX-3-ENECARBOXYLIC ACID
CAS Number
233600-33-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21973 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21973 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.468191  H Acceptors
H Donor LogD (pH = 5.5) 0.76952136 
LogD (pH = 7.4) -0.995976  Log P 1.8385469 
Molar Refractivity 62.8545 cm3 Polarizability 24.33375 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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