methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C17H23ClINO3 — CID 25178360

IUPACmethyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(I)c2)C[C@@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C17H22INO3.ClH/c1-19-11-5-6-14(19)16(17(20)22-3)12(9-11)10-4-7-15(21-2)13(18)8-10;/h4,7-8,11-12,14,16H,5-6,9H2,1-3H3;1H/t11-,12+,14+,16-;/m0./s1
InChIKeyOXWLQFOLXMGQTM-OIWIAQKASA-N
MW451.73 g/mol
LogP3.46
Rot. Bonds3

About methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 25178360) has the molecular formula C17H23ClINO3 and a molecular weight of 451.73 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID25178360
Molecular FormulaC17H23ClINO3
Molecular Weight451.73 g/mol
Exact Mass451.04
IUPAC Namemethyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(I)c2)C[C@@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C17H22INO3.ClH/c1-19-11-5-6-14(19)16(17(20)22-3)12(9-11)10-4-7-15(21-2)13(18)8-10;/h4,7-8,11-12,14,16H,5-6,9H2,1-3H3;1H/t11-,12+,14+,16-;/m0./s1
InChIKeyOXWLQFOLXMGQTM-OIWIAQKASA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 25178360) is methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COC(=O)[C@H]1[C@@H](c2ccc(OC)c(I)c2)C[C@@H]2CC[C@H]1N2C.Cl.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is OXWLQFOLXMGQTM-OIWIAQKASA-N. The full InChI is InChI=1S/C17H22INO3.ClH/c1-19-11-5-6-14(19)16(17(20)22-3)12(9-11)10-4-7-15(21-2)13(18)8-10;/h4,7-8,11-12,14,16H,5-6,9H2,1-3H3;1H/t11-,12+,14+,16-;/m0./s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 451.73 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 25178360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).