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tert-butyl N-[(3R,4S)-4-(2-phenylethyl)pyrrolidin-3-yl]carbamate
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ChemBase ID:
800241
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Molecular Formular:
C17H26N2O2
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Molecular Mass:
290.40054
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Monoisotopic Mass:
290.19942808
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SMILES and InChIs
SMILES:
N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1CCc1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1CCc1ccccc1
InChI:
InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-15-12-18-11-14(15)10-9-13-7-5-4-6-8-13/h4-8,14-15,18H,9-12H2,1-3H3,(H,19,20)/t14-,15-/m0/s1
InChIKey:
INKGCLFQHSMZGK-GJZGRUSLSA-N
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Cite this record
CBID:800241 http://www.chembase.cn/molecule-800241.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-[(3R,4S)-4-(2-phenylethyl)pyrrolidin-3-yl]carbamate
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IUPAC Traditional name
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tert-butyl N-[(3R,4S)-4-(2-phenylethyl)pyrrolidin-3-yl]carbamate
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Synonyms
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tert-butyl (3R,4S)-4-phenethylpyrrolidin-3-ylcarbamate
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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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14.887921
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-0.28223267
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LogD (pH = 7.4)
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0.07351868
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Log P
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2.9527018
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Molar Refractivity
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83.7962 cm3
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Polarizability
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33.208412 Å3
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Polar Surface Area
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50.36 Å2
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Rotatable Bonds
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6
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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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>97%ee
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent