(Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid

C23H30FNO2 — CID 59956802

IUPAC(Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
SMILESCc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@@H]3C=C[C@H]2CC3)c(F)c1
InChIInChI=1S/C23H30FNO2/c1-16-7-8-19(22(24)13-16)14-25-15-21-18-11-9-17(10-12-18)20(21)5-3-2-4-6-23(26)27/h3,5,7-9,11,13,17-18,20-21,25H,2,4,6,10,12,14-15H2,1H3,(H,26,27)/b5-3-/t17-,18+,20+,21+/m1/s1
InChIKeySZIXXQWXFAQCPC-MEUZTUMSSA-N
MW371.50 g/mol
LogP4.86
Rot. Bonds9

About (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid

(Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (PubChem CID 59956802) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
PubChem CID59956802
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
SMILESCc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@@H]3C=C[C@H]2CC3)c(F)c1
InChIInChI=1S/C23H30FNO2/c1-16-7-8-19(22(24)13-16)14-25-15-21-18-11-9-17(10-12-18)20(21)5-3-2-4-6-23(26)27/h3,5,7-9,11,13,17-18,20-21,25H,2,4,6,10,12,14-15H2,1H3,(H,26,27)/b5-3-/t17-,18+,20+,21+/m1/s1
InChIKeySZIXXQWXFAQCPC-MEUZTUMSSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (CID 59956802) is (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid is Cc1ccc(CNC[C@@H]2[C@@H](/C=C\CCCC(=O)O)[C@@H]3C=C[C@H]2CC3)c(F)c1.
What is the InChIKey of (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The InChIKey is SZIXXQWXFAQCPC-MEUZTUMSSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-16-7-8-19(22(24)13-16)14-25-15-21-18-11-9-17(10-12-18)20(21)5-3-2-4-6-23(26)27/h3,5,7-9,11,13,17-18,20-21,25H,2,4,6,10,12,14-15H2,1H3,(H,26,27)/b5-3-/t17-,18+,20+,21+/m1/s1.
What are the key properties of (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
(Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid has a molecular weight of 371.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,2S,3S,4R)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid is sourced from PubChem (CID 59956802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).