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

C19H23FINO2 — CID 57391657

IUPACmethyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-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/CF
InChIInChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15-,16+,17+,18-/m0/s1
InChIKeyYANGDSFZAMQEBP-MBHMRJJTSA-N
MW443.30 g/mol
LogP3.93
Rot. Bonds5

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

methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57391657) has the molecular formula C19H23FINO2 and a molecular weight of 443.30 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57391657
Molecular FormulaC19H23FINO2
Molecular Weight443.30 g/mol
Exact Mass443.08
IUPAC Namemethyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-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/CF
InChIInChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15-,16+,17+,18-/m0/s1
InChIKeyYANGDSFZAMQEBP-MBHMRJJTSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.93
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 methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 57391657) is methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-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/CF.
What is the InChIKey of methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YANGDSFZAMQEBP-MBHMRJJTSA-N. The full InChI is InChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15-,16+,17+,18-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 443.30 g/mol, XLogP of 3.93, 5 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)-8-[(E)-4-fluorobut-2-enyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57391657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).