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tert-butyl N-[(3S,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]carbamate
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ChemBase ID:
800034
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Molecular Formular:
C16H24N2O2
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Molecular Mass:
276.37396
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Monoisotopic Mass:
276.18377802
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SMILES and InChIs
SMILES:
N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1c(cccc1)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccccc1C
InChI:
InChI=1S/C16H24N2O2/c1-11-7-5-6-8-12(11)13-9-17-10-14(13)18-15(19)20-16(2,3)4/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14+/m0/s1
InChIKey:
BUJBWPRKBRNJPO-UONOGXRCSA-N
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Cite this record
CBID:800034 http://www.chembase.cn/molecule-800034.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-[(3S,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]carbamate
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IUPAC Traditional name
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tert-butyl N-[(3S,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]carbamate
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Synonyms
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tert-butyl (3S,4R)-4-o-tolylpyrrolidin-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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14.732725
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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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-0.6457673
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LogD (pH = 7.4)
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-0.002635731
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Log P
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2.5769858
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Molar Refractivity
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79.6354 cm3
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Polarizability
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31.363054 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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4
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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