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

C22H27ClFNO2 — CID 91290952

IUPAC(Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@@H]1[C@@H](CNCc2ccc(Cl)cc2F)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C22H27ClFNO2/c23-18-11-10-17(21(24)12-18)13-25-14-20-16-8-6-15(7-9-16)19(20)4-2-1-3-5-22(26)27/h2,4,6,8,10-12,15-16,19-20,25H,1,3,5,7,9,13-14H2,(H,26,27)/b4-2-/t15-,16+,19+,20+/m1/s1
InChIKeyIRRRZCVZCMDCBH-SPDFHNONSA-N
MW391.91 g/mol
LogP5.21
Rot. Bonds9

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

(Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (PubChem CID 91290952) has the molecular formula C22H27ClFNO2 and a molecular weight of 391.91 g/mol. Its IUPAC name is (Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)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-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
PubChem CID91290952
Molecular FormulaC22H27ClFNO2
Molecular Weight391.91 g/mol
Exact Mass391.17
IUPAC Name(Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@@H]1[C@@H](CNCc2ccc(Cl)cc2F)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C22H27ClFNO2/c23-18-11-10-17(21(24)12-18)13-25-14-20-16-8-6-15(7-9-16)19(20)4-2-1-3-5-22(26)27/h2,4,6,8,10-12,15-16,19-20,25H,1,3,5,7,9,13-14H2,(H,26,27)/b4-2-/t15-,16+,19+,20+/m1/s1
InChIKeyIRRRZCVZCMDCBH-SPDFHNONSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.21
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-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid with MolForge

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Related Compounds

3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433
3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
CID 58374481
3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374528
(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 59956768
(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
CID 59956794
(Z)-6-[(1R,2S,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
CID 59956800
(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
(Z)-6-[(2R,3S)-3-[[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 59956804
(Z)-6-[(1S,2S,3S,4R)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
CID 59956819
(Z)-6-[(1R,2S,3S,4S)-3-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
CID 59956831
(Z)-6-[(1R,2S,3S,4S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid
CID 59956842

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)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-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid (CID 91290952) is (Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)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-[[(4-chloro-2-fluorophenyl)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-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@@H]1[C@@H](CNCc2ccc(Cl)cc2F)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
The InChIKey is IRRRZCVZCMDCBH-SPDFHNONSA-N. The full InChI is InChI=1S/C22H27ClFNO2/c23-18-11-10-17(21(24)12-18)13-25-14-20-16-8-6-15(7-9-16)19(20)4-2-1-3-5-22(26)27/h2,4,6,8,10-12,15-16,19-20,25H,1,3,5,7,9,13-14H2,(H,26,27)/b4-2-/t15-,16+,19+,20+/m1/s1.
What are the key properties of (Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid?
(Z)-6-[(1S,2S,3S,4R)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid has a molecular weight of 391.91 g/mol, XLogP of 5.21, 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-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]oct-5-enyl]hex-5-enoic acid is sourced from PubChem (CID 91290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).