methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H23F3INO2 — CID 57391709

IUPACmethyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F
InChIInChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1
InChIKeyRYXJNKOIIVLWKR-ANDHVUINSA-N
MW493.31 g/mol
LogP4.99
Rot. Bonds4

About methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57391709) has the molecular formula C20H23F3INO2 and a molecular weight of 493.31 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57391709
Molecular FormulaC20H23F3INO2
Molecular Weight493.31 g/mol
Exact Mass493.07
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F
InChIInChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1
InChIKeyRYXJNKOIIVLWKR-ANDHVUINSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 57391709) is methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RYXJNKOIIVLWKR-ANDHVUINSA-N. The full InChI is InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 493.31 g/mol, XLogP of 4.99, 4 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-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57391709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).