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(1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylic acid
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ChemBase ID:
38482
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Molecular Formular:
C13H23NO4
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Molecular Mass:
257.32602
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Monoisotopic Mass:
257.16270822
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SMILES and InChIs
SMILES:
C1C[C@@H](CC[C@H]1CNC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
InChI:
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10-
InChIKey:
AZEKNJGFCSHZID-MGCOHNPYSA-N
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Cite this record
CBID:38482 http://www.chembase.cn/molecule-38482.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylic acid
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IUPAC Traditional name
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(1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylic acid
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Synonyms
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Boc-trans-4-(aminomethyl)-cyclohexane-1-carboxylic acid
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(1r,4r)-4-(((tert-butoxycarbonyl)amino)methyl)cyclohexanecarboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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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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4.1737113
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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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0.8600699
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LogD (pH = 7.4)
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-0.84750426
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Log P
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2.2036662
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Molar Refractivity
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66.7767 cm3
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Polarizability
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26.41152 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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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent