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

C16H20INO2 — CID 10249467

IUPACmethyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cccc(I)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H20INO2/c1-18-12-6-7-14(18)15(16(19)20-2)13(9-12)10-4-3-5-11(17)8-10/h3-5,8,12-15H,6-7,9H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyXUBVUMLIQBPHGD-GBJTYRQASA-N
MW385.25 g/mol
LogP3.03
Rot. Bonds2

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

methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10249467) has the molecular formula C16H20INO2 and a molecular weight of 385.25 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10249467
Molecular FormulaC16H20INO2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Namemethyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cccc(I)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H20INO2/c1-18-12-6-7-14(18)15(16(19)20-2)13(9-12)10-4-3-5-11(17)8-10/h3-5,8,12-15H,6-7,9H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyXUBVUMLIQBPHGD-GBJTYRQASA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10249467) is methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2cccc(I)c2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XUBVUMLIQBPHGD-GBJTYRQASA-N. The full InChI is InChI=1S/C16H20INO2/c1-18-12-6-7-14(18)15(16(19)20-2)13(9-12)10-4-3-5-11(17)8-10/h3-5,8,12-15H,6-7,9H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 385.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10249467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).