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RTI-111

CAT: 0926-AGA65391-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AGA65391-01Size:10 mg
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CAS Number
150653-91-1
Smiles
CN1C2CCC1C (C (C2) C3=CC (=C (C=C3) Cl) Cl) C (=O) OC.Cl
Molecular Formula
C16H20Cl3NO2
Molecular Weight
364.7 g/mol
Controlled
Yes

Chemical Information

Rti-111
CAS Number150653-91-1
PubChem CID9820470
IUPAC Namemethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
Molecular FormulaC16H20Cl3NO2
Molecular Weight364.7
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity406
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC.Cl
InChI
InChI=1S/C16H19Cl2NO2.ClH/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9;/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3;1H/t10-,11+,14+,15-;/m0./s1
InChIKey
RHWDQYHGQIZSGW-LZRDFDPJSA-N
Chemical Structure
2D Structure
2D structure of Rti-111
CAS: 150653-91-1
CID: 9820470
Formula: C16H20Cl3NO2
MW: 364.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass363.055962
Monoisotopic Mass363.055962
Topological Polar Surface Area29.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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