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tert-butyl N-{1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
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ChemBase ID:
808976
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Molecular Formular:
C19H31N3O4
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Molecular Mass:
365.46714
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Monoisotopic Mass:
365.23145649
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SMILES and InChIs
SMILES:
N1(CC(CC1)NC(=O)OC(C)(C)C)C(CN)c1cc(c(cc1)OC)OC
Canonical SMILES:
NCC(c1ccc(c(c1)OC)OC)N1CCC(C1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C19H31N3O4/c1-19(2,3)26-18(23)21-14-8-9-22(12-14)15(11-20)13-6-7-16(24-4)17(10-13)25-5/h6-7,10,14-15H,8-9,11-12,20H2,1-5H3,(H,21,23)
InChIKey:
HRDVPEGYZCNYSZ-UHFFFAOYSA-N
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Cite this record
CBID:808976 http://www.chembase.cn/molecule-808976.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-{1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
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IUPAC Traditional name
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tert-butyl N-{1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl}carbamate
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Synonyms
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3-N-BOC-AMINO-1-[2-AMINO-1-(3,4-DIMETHOXY-PHENYL)-ETHYL]-PYRROLIDINE
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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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14.348081
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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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-1.5643606
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LogD (pH = 7.4)
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-0.05324977
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Log P
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1.5053988
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Molar Refractivity
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100.5365 cm3
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Polarizability
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39.849274 Å3
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Polar Surface Area
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86.05 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
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