methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H26FNO2 — CID 133065450

IUPACmethyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C/C=C/C[18F]
InChIInChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/i21-1
InChIKeyXZWRXMFAFBSAJC-YQBCICDLSA-N
MW330.43 g/mol
LogP3.63
Rot. Bonds5

About methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 133065450) has the molecular formula C20H26FNO2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID133065450
Molecular FormulaC20H26FNO2
Molecular Weight330.43 g/mol
Exact Mass330.20
IUPAC Namemethyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C/C=C/C[18F]
InChIInChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/i21-1
InChIKeyXZWRXMFAFBSAJC-YQBCICDLSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 133065450) is methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C/C=C/C[18F].
What is the InChIKey of methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XZWRXMFAFBSAJC-YQBCICDLSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/i21-1.
What are the key properties of methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 133065450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).