[(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate

C17H20INO2 — CID 10810791

IUPAC[(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate
SMILESC=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H20INO2/c1-3-14-15-9-8-13(19(15)2)10-16(14)21-17(20)11-4-6-12(18)7-5-11/h3-7,13-16H,1,8-10H2,2H3/t13-,14+,15+,16-/m0/s1
InChIKeyCQFFQKYBSCXZRX-JJXSEGSLSA-N
MW397.26 g/mol
LogP3.49
Rot. Bonds3

About [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate

[(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate (PubChem CID 10810791) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate
PubChem CID10810791
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC Name[(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate
SMILESC=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H20INO2/c1-3-14-15-9-8-13(19(15)2)10-16(14)21-17(20)11-4-6-12(18)7-5-11/h3-7,13-16H,1,8-10H2,2H3/t13-,14+,15+,16-/m0/s1
InChIKeyCQFFQKYBSCXZRX-JJXSEGSLSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate?
The IUPAC name of [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate (CID 10810791) is [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate.
What is the SMILES notation for [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate?
The canonical SMILES for [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate is C=C[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate?
The InChIKey is CQFFQKYBSCXZRX-JJXSEGSLSA-N. The full InChI is InChI=1S/C17H20INO2/c1-3-14-15-9-8-13(19(15)2)10-16(14)21-17(20)11-4-6-12(18)7-5-11/h3-7,13-16H,1,8-10H2,2H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate?
[(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate has a molecular weight of 397.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-iodobenzoate is sourced from PubChem (CID 10810791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).