methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H22INO2 — CID 10894873

IUPACmethyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(/C=C/I)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H22INO2/c1-20-14-7-8-16(20)17(18(21)22-2)15(11-14)13-5-3-12(4-6-13)9-10-19/h3-6,9-10,14-17H,7-8,11H2,1-2H3/b10-9+/t14-,15+,16+,17-/m0/s1
InChIKeyABXUYGWOEIXKBD-CRPCGCOQSA-N
MW411.28 g/mol
LogP3.83
Rot. Bonds3

About methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10894873) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10894873
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC Namemethyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(/C=C/I)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H22INO2/c1-20-14-7-8-16(20)17(18(21)22-2)15(11-14)13-5-3-12(4-6-13)9-10-19/h3-6,9-10,14-17H,7-8,11H2,1-2H3/b10-9+/t14-,15+,16+,17-/m0/s1
InChIKeyABXUYGWOEIXKBD-CRPCGCOQSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.83
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,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10894873) is methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(/C=C/I)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ABXUYGWOEIXKBD-CRPCGCOQSA-N. The full InChI is InChI=1S/C18H22INO2/c1-20-14-7-8-16(20)17(18(21)22-2)15(11-14)13-5-3-12(4-6-13)9-10-19/h3-6,9-10,14-17H,7-8,11H2,1-2H3/b10-9+/t14-,15+,16+,17-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10894873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).