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130342-80-2 molecular structure
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methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 129320
Molecular Formular: C16H20ClNO2
Molecular Mass: 293.7885
Monoisotopic Mass: 293.11825657
SMILES and InChIs

SMILES:
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccc(cc1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)Cl
InChI:
InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey:
ZEOHVQFWFVMPGM-YJNKXOJESA-N

Cite this record

CBID:129320 http://www.chembase.cn/molecule-129320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms
RTI-31
CAS Number
130342-80-2
PubChem SID
162223614
PubChem CID
644015
131195
Wikipedia Title
RTI-31

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) -0.16166592  LogD (pH = 7.4) 1.3451927 
Log P 3.1152809  Molar Refractivity 79.3149 cm3
Polarizability 31.440208 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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