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1013980-15-8 molecular structure
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rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid

ChemBase ID: 804793
Molecular Formular: C14H25NO4
Molecular Mass: 271.3526
Monoisotopic Mass: 271.17835829
SMILES and InChIs

SMILES:
[C@@H]1([C@H](CCCCCC1)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CCCCCC[C@H]1C(=O)O
InChI:
InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m1/s1
InChIKey:
XCJDZYKLPCSUNZ-MNOVXSKESA-N

Cite this record

CBID:804793 http://www.chembase.cn/molecule-804793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
IUPAC Traditional name
rel-(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclooctane-1-carboxylic acid
Synonyms
CIS-2-TERT-BUTOXYCARBONYLAMINO-CYCLOOCTANECARBOXYLIC ACID
CAS Number
1013980-15-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21969 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21969 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6243305  H Acceptors
H Donor LogD (pH = 5.5) 2.0047054 
LogD (pH = 7.4) 0.22781196  Log P 2.9336984 
Molar Refractivity 71.0939 cm3 Polarizability 28.24244 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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