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

C18H21I2NO2 — CID 10347132

IUPACmethyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I
InChIInChI=1S/C18H21I2NO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15-,16+,17+/m1/s1
InChIKeyFOGCUXYHCCUINS-LEDXISONSA-N
MW537.18 g/mol
LogP4.35
Rot. Bonds4

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

methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10347132) has the molecular formula C18H21I2NO2 and a molecular weight of 537.18 g/mol. Its IUPAC name is methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10347132
Molecular FormulaC18H21I2NO2
Molecular Weight537.18 g/mol
Exact Mass536.97
IUPAC Namemethyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I
InChIInChI=1S/C18H21I2NO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15-,16+,17+/m1/s1
InChIKeyFOGCUXYHCCUINS-LEDXISONSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.18
LogP ≤ 54.35
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 (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10347132) is methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I.
What is the InChIKey of methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FOGCUXYHCCUINS-LEDXISONSA-N. The full InChI is InChI=1S/C18H21I2NO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15-,16+,17+/m1/s1.
What are the key properties of methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 537.18 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10347132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).