(1R,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester (Q27215801)

CHEMBL300226 (English)

11 October 2016

chemical formula

C₁₆H₂₀INO₂

1 reference

CHEMBL300226 (English)

11 October 2016

canonical SMILES

CN1C2CCC1C(C(C2)C3=CC=C(C=C3)I)C(=O)OC

1 reference

CHEMBL300226 (English)

11 October 2016

isomeric SMILES

CN1[C@@H]2CCC1C([C@H](C2)C3=CC=C(C=C3)I)C(=O)OC

1 reference

CHEMBL300226 (English)

InChI=1S/C16H20INO2/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?/m1/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL300226 (English)

SIIICDNNMDMWCI-LMRVLLHPSA-N

11 October 2016

InChIKey

2 references

CHEMBL300226 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

Methyl (3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (English)

11 October 2016

1 reference

CHEMBL300226 (English)

11 October 2016

ChEBI ID

125381

mapping relation type

2 references

(1R,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester (English)

matched by identifier from

11 October 2016

International Chemical Identifier

InChI

InChI=1S/C16H20INO2/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?/m1/s1

1 reference