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tert-butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
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ChemBase ID:
36155
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Molecular Formular:
C19H30N2O5
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Molecular Mass:
366.4519
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Monoisotopic Mass:
366.21547207
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SMILES and InChIs
SMILES:
N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(CCN[C@@H]2CN(C[C@H]2O)C(=O)OC(C)(C)C)ccc1OC
InChI:
InChI=1S/C19H30N2O5/c1-19(2,3)26-18(23)21-11-14(15(22)12-21)20-9-8-13-6-7-16(24-4)17(10-13)25-5/h6-7,10,14-15,20,22H,8-9,11-12H2,1-5H3/t14-,15-/m1/s1
InChIKey:
ZZHROOKMEOFOFX-HUUCEWRRSA-N
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Cite this record
CBID:36155 http://www.chembase.cn/molecule-36155.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
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IUPAC Traditional name
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tert-butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
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Synonyms
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tert-Butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)-ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
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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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14.168661
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.3026781
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LogD (pH = 7.4)
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0.23959701
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Log P
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1.6816101
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Molar Refractivity
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98.3706 cm3
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Polarizability
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38.88679 Å3
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Polar Surface Area
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80.26 Å2
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Rotatable Bonds
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8
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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