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209128-50-7 molecular structure
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rel-(1R,2R)-2-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

ChemBase ID: 796320
Molecular Formular: C12H21NO4
Molecular Mass: 243.29944
Monoisotopic Mass: 243.14705816
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CCCC1)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CCCC[C@H]1C(=O)O
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m1/s1
InChIKey:
QJEQJDJFJWWURK-RKDXNWHRSA-N

Cite this record

CBID:796320 http://www.chembase.cn/molecule-796320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,2R)-2-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
IUPAC Traditional name
rel-(1R,2R)-2-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
Synonyms
trans-2-((tert-Butoxycarbonyl)aMino)cyclohexanecarboxylic acid
CAS Number
209128-50-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2285 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2285 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.519663  H Acceptors
H Donor LogD (pH = 5.5) 1.022231 
LogD (pH = 7.4) -0.7484527  Log P 2.044561 
Molar Refractivity 61.8919 cm3 Polarizability 24.582556 Å3
Polar Surface Area 75.63 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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