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

C22H29ClFNO2 — CID 59956768

IUPAC(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1C2CCC(CC2)[C@@H]1CNCc1ccc(Cl)cc1F
InChIInChI=1S/C22H29ClFNO2/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/h2,4,10-12,15-16,19-20,25H,1,3,5-9,13-14H2,(H,26,27)/b4-2-/t15?,16?,19-,20-/m0/s1
InChIKeyORYMDCJRFACULW-KJLKMCLGSA-N
MW393.93 g/mol
LogP5.43
Rot. Bonds9

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

(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 59956768) has the molecular formula C22H29ClFNO2 and a molecular weight of 393.93 g/mol. Its IUPAC name is (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID59956768
Molecular FormulaC22H29ClFNO2
Molecular Weight393.93 g/mol
Exact Mass393.19
IUPAC Name(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1C2CCC(CC2)[C@@H]1CNCc1ccc(Cl)cc1F
InChIInChI=1S/C22H29ClFNO2/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/h2,4,10-12,15-16,19-20,25H,1,3,5-9,13-14H2,(H,26,27)/b4-2-/t15?,16?,19-,20-/m0/s1
InChIKeyORYMDCJRFACULW-KJLKMCLGSA-N
XLogP5.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.93
LogP ≤ 55.43
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-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
CID 59956794
(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-[(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
(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
CID 59956866
(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
[4-[[(4-Chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
CID 142934310
2-[[(4-Chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 65893071
2-[[(2-Chloro-6-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 65896759
2-[[(2-Chloro-4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 65898130
4-[[(4-Chloro-3-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532493

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 59956768) is (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1C2CCC(CC2)[C@@H]1CNCc1ccc(Cl)cc1F.
What is the InChIKey of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is ORYMDCJRFACULW-KJLKMCLGSA-N. The full InChI is InChI=1S/C22H29ClFNO2/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/h2,4,10-12,15-16,19-20,25H,1,3,5-9,13-14H2,(H,26,27)/b4-2-/t15?,16?,19-,20-/m0/s1.
What are the key properties of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 393.93 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2R,3S)-3-[[(4-chloro-2-fluorophenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 59956768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).