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tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
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ChemBase ID:
291804
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Molecular Formular:
C20H30BNO4
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Molecular Mass:
359.2675
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Monoisotopic Mass:
359.22678885
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SMILES and InChIs
SMILES:
O=C(N1Cc2c(c(B3OC(C)(C)C(C)(C)O3)ccc2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)cccc2B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-12-11-15-14(13-22)9-8-10-16(15)21-25-19(4,5)20(6,7)26-21/h8-10H,11-13H2,1-7H3
InChIKey:
RCPDEZAVXYLSOR-UHFFFAOYSA-N
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Cite this record
CBID:291804 http://www.chembase.cn/molecule-291804.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
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IUPAC Traditional name
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tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
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Synonyms
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tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
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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
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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4.5315
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LogD (pH = 7.4)
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4.5315
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Log P
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4.5315
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Molar Refractivity
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97.2658 cm3
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Polarizability
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39.896072 Å3
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Polar Surface Area
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48.0 Å2
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Rotatable Bonds
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3
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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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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent