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143982-09-6 molecular structure
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methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 129312
Molecular Formular: C17H22ClNO2
Molecular Mass: 307.81508
Monoisotopic Mass: 307.13390663
SMILES and InChIs

SMILES:
Cc1c(ccc(c1)[C@H]1CC2CCC([C@H]1C(=O)OC)N2C)Cl
Canonical SMILES:
COC(=O)[C@@H]1C2CCC(N2C)C[C@@H]1c1ccc(c(c1)C)Cl
InChI:
InChI=1S/C17H22ClNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12?,13-,15?,16+/m1/s1
InChIKey:
VMITZEMDDZVHBZ-FYAIKVRKSA-N

Cite this record

CBID:129312 http://www.chembase.cn/molecule-129312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Brand Name
RTI-112
Synonyms
RTI-112
CAS Number
143982-09-6
PubChem SID
162223606
PubChem CID
9904673
Wikipedia Title
RTI-112

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.34150016  LogD (pH = 7.4) 1.8336453 
Log P 3.6287024  Molar Refractivity 84.3561 cm3
Polarizability 33.202744 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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