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146145-21-3 molecular structure
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propan-2-yl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 129315
Molecular Formular: C18H24INO2
Molecular Mass: 413.29313
Monoisotopic Mass: 413.08517701
SMILES and InChIs

SMILES:
CN1[C@@H]2CCC1C[C@@H]([C@@H]2C(=O)OC(C)C)c1ccc(I)cc1
Canonical SMILES:
CC(OC(=O)[C@@H]1[C@H]2CCC(N2C)C[C@@H]1c1ccc(cc1)I)C
InChI:
InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14?,15-,16-,17+/m1/s1
InChIKey:
ZAQLTGAFVMGUMB-IFFAKLHKSA-N

Cite this record

CBID:129315 http://www.chembase.cn/molecule-129315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
isopropyl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms
RTI-121
CAS Number
146145-21-3
PubChem SID
162223609
PubChem CID
122190
Chemspider ID
21106374
Wikipedia Title
RTI-121

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9881362  LogD (pH = 7.4) 2.5573218 
Log P 4.213564  Molar Refractivity 97.04 cm3
Polarizability 38.284943 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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