methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride

C16H23Cl2IN2O2 — CID 86748390

IUPACmethyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@H]1N2C.Cl.Cl
InChIInChI=1S/C16H21IN2O2.2ClH/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9;;/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3;2*1H/t10-,11+,14+,15-;;/m0../s1
InChIKeyQMKOAMMQLVMZFW-SIKNIWQISA-N
MW473.18 g/mol
LogP3.46
Rot. Bonds2

About methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride

methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride (PubChem CID 86748390) has the molecular formula C16H23Cl2IN2O2 and a molecular weight of 473.18 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
PubChem CID86748390
Molecular FormulaC16H23Cl2IN2O2
Molecular Weight473.18 g/mol
Exact Mass472.02
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@H]1N2C.Cl.Cl
InChIInChI=1S/C16H21IN2O2.2ClH/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9;;/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3;2*1H/t10-,11+,14+,15-;;/m0../s1
InChIKeyQMKOAMMQLVMZFW-SIKNIWQISA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride (CID 86748390) is methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride is COC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@H]1N2C.Cl.Cl.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride?
The InChIKey is QMKOAMMQLVMZFW-SIKNIWQISA-N. The full InChI is InChI=1S/C16H21IN2O2.2ClH/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9;;/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3;2*1H/t10-,11+,14+,15-;;/m0../s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride?
methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride has a molecular weight of 473.18 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride is sourced from PubChem (CID 86748390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).