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rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
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ChemBase ID:
804793
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Molecular Formular:
C14H25NO4
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Molecular Mass:
271.3526
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Monoisotopic Mass:
271.17835829
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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
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Cite this record
CBID:804793 http://www.chembase.cn/molecule-804793.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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rel-(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
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IUPAC Traditional name
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rel-(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclooctane-1-carboxylic acid
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Synonyms
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CIS-2-TERT-BUTOXYCARBONYLAMINO-CYCLOOCTANECARBOXYLIC ACID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.6243305
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.0047054
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LogD (pH = 7.4)
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0.22781196
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Log P
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2.9336984
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Molar Refractivity
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71.0939 cm3
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Polarizability
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28.24244 Å3
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent